5281828
  -OEChem-06282408393D

 94 97  0     1  0  0  0  0  0999 V2000
   -5.5886    0.4377   -2.4902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.9313   -3.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.5117   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    1.9237   -1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    0.3370    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.6251    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.7104   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    3.6669   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -4.6258   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -6.4500    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581    2.5028   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    2.5170    1.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.5896   -1.3551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -4.3471    1.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.8814   -2.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8914   -0.8559   -2.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6758    0.4297   -2.5357 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7071   -2.1451   -1.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2264    0.7360   -1.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991    0.4240   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    0.3309   -3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.9575   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -2.0302   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    1.4114    1.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6607    1.7795    2.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4563   -1.0339   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    2.7476   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -3.6620   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -3.6282    1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7865    2.9501    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5674   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -1.3218   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -4.1919    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    2.9603    1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.4637    2.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    1.3443    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820    0.9796   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -3.5516    2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    4.1123    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -5.7309    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    2.4470    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    3.2240    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    4.2452    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    2.0814   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    2.8102    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -6.3457    2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    5.5217    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    1.9381   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.7373   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    1.2933   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -2.9509   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -0.0853   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.4361   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.2721   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.6931   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    0.0915   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    1.2729   -3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -0.4580   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.7485   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.0361    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -3.0022   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -1.7340   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    2.0838    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.1057    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    0.7423    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -2.5785    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    3.8598    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.6552   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.2769   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -0.7527   -3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -3.5567    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -5.1940    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -4.2354    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.0658    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.1173    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.1009    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.1919    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    1.1336    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -4.1178    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -3.0779    3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.7749    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    4.9421    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    3.7376    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.5116    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    3.6642    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -5.9038    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -6.2334    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -7.4174    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    5.3200    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    6.2596    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    5.9825    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5813    2.2915   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6393    2.2658    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370    0.8446   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 65  1  0  0  0  0
  6 25  1  0  0  0  0
  6 35  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 40  2  0  0  0  0
 11 44  1  0  0  0  0
 11 48  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 64  1  0  0  0  0
 13 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 29  1  0  0  0  0
 14 38  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 18 23  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 63  1  0  0  0  0
 28 29  1  0  0  0  0
 29 33  1  0  0  0  0
 29 66  1  0  0  0  0
 30 34  2  0  0  0  0
 30 67  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  2  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 39  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 41  2  0  0  0  0
 36 78  1  0  0  0  0
 37 44  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 43  2  0  0  0  0
 39 82  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 47  1  0  0  0  0
 44 45  2  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281828

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.18
10 -0.57
11 -0.36
12 -0.73
13 -0.48
14 -0.66
15 -0.04
16 -0.05
17 0.09
18 0.38
19 0.28
2 -0.3
20 0.09
23 0.06
24 0.58
25 0.42
26 0.57
27 0.78
28 0.66
29 0.36
3 -0.43
30 -0.29
31 0.12
32 0.3
34 -0.15
35 0.28
36 -0.15
37 0.18
38 0.3
39 -0.15
4 -0.43
40 0.57
41 -0.14
42 0.28
43 -0.28
44 0.08
45 -0.15
46 0.06
47 0.14
48 0.28
49 0.1
5 -0.68
6 -0.56
64 0.37
65 0.4
67 0.15
7 -0.57
74 0.15
78 0.15
8 -0.57
82 0.15
85 0.15
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 acceptor
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 31 36 37 41 44 45 rings
6 4 12 19 22 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <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>
0050982400000001

> <PUBCHEM_MMFF94_ENERGY>
202.4017

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.967

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 17906739459936626291
10794284 68 15815407328942209934
12156800 1 17970932148009604362
12788726 201 17246689448084905270
14705955 166 17902230353975936106
15200665 1 18115885129322420975
15264996 154 18051411773520628371
15264996 19 17970632011315622603
15347590 135 18409733997941017923
15444296 8 17834117820279346938
19319366 153 18337671902355130351
20764821 26 17267501687048804217
21792938 324 17401777814157198627
22440779 20 17319578281618573499
24941158 1 16518809121111989352
27425 322 18335419110045836260
3493558 16 16826648161594798700
42626532 9 17981320407474289032
4561138 5 17831862353244696293
50150288 127 17026589154427608986
508180 173 17415582929809032294
86090 222 18272655653690793161

> <PUBCHEM_SHAPE_MULTIPOLES>
916.05
11.66
8.74
3.67
9.57
12.15
-1.2
-14.62
-5.44
1.54
8.54
-2.72
1.55
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1909.056

> <PUBCHEM_SHAPE_VOLUME>
516.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
