72422
  -OEChem-06282408403D

 80 84  0     0  0  0  0  0  0999 V2000
   -6.7996    3.0999   -1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435   -3.2988    1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192    2.9333    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5528   -2.7539   -0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.3761   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.6573   -0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    1.3588   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.5196   -0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -2.5249    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -1.3681    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    3.3445   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.0742   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    2.7181   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    2.3737   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -3.5174    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -2.9545   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -0.1045   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.4290    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -2.4740   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.4060    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.6412    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -3.4010   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -2.8372   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.1446    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -1.3056   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    3.3665   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -2.7014    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    4.8134   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -3.5054   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    2.5682    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.5158   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.0438    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    2.5121   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -4.9094    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    4.8676    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -4.8159   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    2.7714   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -3.1716    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.5341    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -2.9173    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9985    2.9487   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -2.9838    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -0.1162   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.7026    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.0209   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    4.4436   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -3.4228    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -1.7607    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    5.2532   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    5.0035   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -4.5627   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    3.4276    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    1.7139    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.2309   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -1.5550   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.1180    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189    2.1303    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.9584   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    3.5547   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -5.4447    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -4.9243    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -5.4715    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    5.1821    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    5.1795    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    5.4067   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -5.5081   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -5.0064   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -5.0578   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    1.9037   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.6654   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787   -4.1365   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472   -3.2862    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -2.4518   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -2.1902    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -3.9055    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    6.6048    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    5.1547    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    5.4181    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7421    3.2012   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081   -3.3257    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  1 79  1  0  0  0  0
  2 42  1  0  0  0  0
  2 80  1  0  0  0  0
  3 41  2  0  0  0  0
  4 42  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 45  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 26  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 29  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 29  2  0  0  0  0
 24 32  2  0  0  0  0
 25 32  1  0  0  0  0
 26 46  1  0  0  0  0
 27 38  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 39  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 37  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 40  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 41  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 42  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72422

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
10
4
5
11
6
3
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.65
10 -0.2
11 -0.14
12 0.1
13 0.1
14 -0.14
15 -0.18
16 -0.2
17 -0.11
18 -0.14
19 -0.12
2 -0.65
20 -0.12
21 0.42
22 -0.14
23 0.17
24 0.17
25 0.42
26 -0.14
27 0.18
28 0.14
29 -0.11
3 -0.57
30 0.14
31 0.14
32 -0.14
33 0.14
34 0.18
35 0.14
36 0.14
37 0.06
4 -0.57
40 0.06
41 0.66
42 0.66
43 0.15
44 0.4
45 0.27
46 0.15
5 -0.6
51 0.15
56 0.15
6 0.03
7 -0.62
79 0.5
8 -0.62
80 0.5
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 38 hydrophobe
1 39 hydrophobe
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
3 1 3 41 anion
3 2 4 42 anion
5 5 11 12 13 14 rings
5 6 9 10 15 16 rings
5 7 18 20 21 24 rings
5 8 19 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00011AE600000001

> <PUBCHEM_MMFF94_ENERGY>
93.8573

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18341894151075084502
10050765 1 18409450301738130441
10439779 11 18339911702473250528
10675989 125 17978790434785788292
1100329 8 18338796693579992893
11135926 11 17977372056454174046
12440605 4 18340216267141358411
12677640 9 18269554940305419361
13165054 54 17534888694271581978
13560911 43 18334852844905177066
1361 2 18195528078029005169
14117953 113 18124313809752148390
14725015 67 17621030298084882712
14790565 3 18412268367494484615
14937079 2 18193842531500173877
15001296 14 18335981978383920036
15276724 80 18339364188342107879
15320467 1 18050850215183427540
15351339 4 18336535114632281075
15400415 2 17329145187879123949
15927050 60 18340771541081178212
16628084 112 18338514257301313023
18738133 686 18265871654262486730
19311894 1 17976536109953846010
19611394 137 17972621908340015387
21033648 29 17701227293478839626
21133410 58 17902785272282810029
21133410 90 17274242985826754818
21796203 349 17904805152795136416
22113638 7 18122904231761374932
22311459 1 18123189009357036941
24771293 8 17840864071039557833
25019877 29 17271142242735488319
58083652 198 18409445925847659291
6036956 94 17830463039033810124
6371009 1 18124307203644410993
9961470 85 18342162359092938272

> <PUBCHEM_SHAPE_MULTIPOLES>
820.94
15.64
9.61
0.95
10.67
2.36
-0.06
-1.89
-1.26
-2.09
-0.45
0.3
-0.27
-2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1786.927

> <PUBCHEM_SHAPE_VOLUME>
452.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
