11343137
  -OEChem-06282408373D

 98101  0     1  0  0  0  0  0999 V2000
   -4.4623    1.8550    0.0200 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033   -1.3182    3.0076 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -3.3359   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -1.2434   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -3.3167    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -0.2177    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    1.5468    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    0.7451   -4.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -3.4340    1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -2.0179   -2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -4.6421    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    4.0497    1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -1.3607    1.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    1.6395   -2.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -3.1525    0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.9405   -1.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2705   -2.7649   -0.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6421   -3.3822   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3960   -1.1051   -1.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5514   -2.5637    0.4444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9428   -1.6706   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -4.8284    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.1815   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.3899   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.4719    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3798    0.8698    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2598    0.9930   -2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269   -2.7395    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.7146   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -1.8206    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2848    1.7835   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    2.5662   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.5224   -2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -1.3881    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    2.7189    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    2.4281    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    3.3042   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    2.8388   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -4.2442    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -3.4865    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    3.5201   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    4.2817   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    5.0612   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    4.3304    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    3.7929    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.5105    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -2.3067    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    4.5911    2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0704   -2.7522    2.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    5.0616    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.6254    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -3.4794   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -1.4755   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -2.4756    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -2.5507   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.8730   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -1.3437   -3.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -4.8513    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -5.3461    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -5.4075   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.6035   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -1.2920   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.8626   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.5957   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.6358   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093   -0.9366    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    0.2566    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -1.1126    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.6206   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.3175   -3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    2.4521   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    0.6539   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4445    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.3518    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -2.0232    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.8570    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430    2.9307    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    3.1948    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    1.8706    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    3.1624   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -4.3371   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -5.1974    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -4.0605    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    3.4170   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    5.2832   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    6.0478    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    5.2527    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676   -1.7354    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335   -1.6698    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    5.6624    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    4.0753    2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    4.2682    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7045   -3.3114    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -3.4081    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    6.0384    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    5.0942    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    4.8419    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0262   -2.0116    3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 49  1  0  0  0  0
  2 98  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  1  0  0  0  0
  6 67  1  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 11 40  2  0  0  0  0
 12 45  1  0  0  0  0
 12 50  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 66  1  0  0  0  0
 14 27  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 30  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 27  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 30 68  1  0  0  0  0
 31 35  2  0  0  0  0
 31 69  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 41  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 42  2  0  0  0  0
 37 80  1  0  0  0  0
 38 45  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 47  1  0  0  0  0
 41 44  2  0  0  0  0
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  2  0  0  0  0
 46 87  1  0  0  0  0
 47 49  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 48 91  1  0  0  0  0
 48 92  1  0  0  0  0
 49 93  1  0  0  0  0
 49 94  1  0  0  0  0
 50 95  1  0  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11343137

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
15
4
24
25
21
18
17
13
5
23
9
20
14
11
6
16
3
10
7
12
2
22
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.18
10 -0.57
11 -0.57
12 -0.36
13 -0.73
14 -0.48
15 -0.66
16 -0.04
17 -0.05
18 0.09
19 0.38
2 -0.41
20 0.28
21 0.09
24 0.06
25 0.58
26 0.42
27 0.57
28 0.78
29 0.66
3 -0.3
30 0.36
31 -0.29
32 0.12
33 0.3
35 -0.15
36 0.28
37 -0.15
38 0.18
39 0.3
4 -0.43
40 0.57
41 -0.15
42 -0.14
43 0.28
44 -0.28
45 0.08
46 -0.15
47 0.06
48 0.14
49 0.23
5 -0.43
50 0.28
51 0.1
6 -0.68
66 0.37
67 0.4
69 0.15
7 -0.56
76 0.15
8 -0.57
80 0.15
84 0.15
87 0.15
9 -0.57
98 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 donor
1 3 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 32 37 38 42 45 46 rings
6 5 13 20 23 25 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00AD152100000001

> <PUBCHEM_MMFF94_ENERGY>
176.1956

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18055345839183766693
10677394 353 18339659900956018137
12422481 6 18049164668712391249
15200665 1 18264193722061901935
15347590 135 18042117812410977602
19319366 153 15818209971554503638
20764821 26 18340485552600339076
22223350 30 18048338668901516473
392239 28 17906731397654725349
463206 1 18270107995297821024
50080093 196 17551210896813363964

> <PUBCHEM_SHAPE_MULTIPOLES>
961.06
15.59
9.03
2.88
0.58
4.71
-1.92
-10.74
15.23
-2.74
3.38
-2.96
-0.17
2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1977.987

> <PUBCHEM_SHAPE_VOLUME>
557.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
