15381804
  -OEChem-06282408383D

 86 90  0     1  0  0  0  0  0999 V2000
   -4.9837   -2.7463   -3.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -1.0313   -3.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.2403    2.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    1.3310    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    3.9839    2.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    4.0399    0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.3059    1.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.0473   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.4820    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.9032   -0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -1.7067    0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8852   -3.0589    0.5357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5260   -0.7844    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -1.3719   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -2.6351    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -3.7638    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    0.6107    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -2.2507   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -3.4896    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    1.6385    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.6878    2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -3.1276    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    3.0680    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -3.7064    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -1.9113   -3.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    3.7699    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.9013    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    2.6798   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -2.9349    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    0.8069    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    2.1808   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    0.3336   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    2.4612   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.8864   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0373   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.3720   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -4.9197    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    5.2207    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    3.7421    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    3.7600   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -3.1704    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    1.1725   -2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    4.7659   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -2.5471   -5.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -2.2726    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    0.2813    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.6498    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -3.7315   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.4800   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.3182   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -3.1432    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -4.0041    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -4.7021    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -3.3079   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -2.1063   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -4.5324    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.5223    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -0.2195    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -1.4675   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -1.1417   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    4.0372   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -5.7666    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -5.1982    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -4.7627    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.4614    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    5.4643    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    5.8203    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    5.5301   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    4.1825   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    3.5967   -3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377   -4.2065    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.3479   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    2.0634   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.9461   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    5.0042   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    5.6980   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223    4.3873   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882   -1.5386   -5.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -2.7163   -5.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612   -3.2723   -5.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384   -2.6155    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -1.2054    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    4.4365    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857   -0.2687    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740   -0.1995    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918    1.3181    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 44  1  0  0  0  0
  2 25  2  0  0  0  0
  3 30  1  0  0  0  0
  3 46  1  0  0  0  0
  4 30  2  0  0  0  0
  5 39  1  0  0  0  0
  5 83  1  0  0  0  0
  6 39  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 59  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 65  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 47  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 48  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 19  2  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 21 30  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 29  1  0  0  0  0
 24 37  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 41  1  0  0  0  0
 31 33  1  0  0  0  0
 31 35  2  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 36  2  0  0  0  0
 33 40  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 42  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 40 43  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 45  2  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
 46 84  1  0  0  0  0
 46 85  1  0  0  0  0
 46 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15381804

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
4
11
9
5
2
6
10
8
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.43
10 -0.6
11 0.06
12 0.14
13 0.37
15 0.03
17 -0.12
18 0.06
19 -0.11
2 -0.57
20 0.17
21 0.2
22 -0.2
23 0.01
24 -0.18
25 0.66
26 -0.12
27 -0.2
28 0.42
29 -0.05
3 -0.43
30 0.66
31 0.1
32 0.1
33 -0.14
34 -0.11
35 -0.14
36 -0.14
37 0.18
38 0.14
39 0.71
4 -0.57
40 0.14
41 -0.1
42 0.14
44 0.28
45 -0.3
46 0.28
5 -0.65
56 0.15
59 0.27
6 -0.57
60 0.15
61 0.15
65 0.4
7 -0.62
71 0.15
8 0.03
81 0.15
82 0.15
83 0.5
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 cation
1 10 donor
1 2 acceptor
1 4 acceptor
1 43 hydrophobe
1 45 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 acceptor
3 5 6 39 anion
5 10 31 32 33 36 rings
5 7 11 12 13 15 rings
5 8 22 24 27 29 rings
5 9 20 23 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00EAB52C00000001

> <PUBCHEM_MMFF94_ENERGY>
124.2066

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.331

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 18268123492551489727
10439779 11 18336271142159024248
10675989 125 18262522601742018884
11115154 58 17984103108205969503
11135926 11 18114748260823523924
11285246 1 17694774525790265943
11513181 2 17338153005529560607
12788726 201 18129957697200423889
14068700 675 18122593160123414238
14415360 78 17758678136853812037
15001296 14 18261970638372612392
15320467 1 18263100871980766360
15351339 4 18048606111898363746
15361156 5 17912960380572413484
15444296 7 18198615550246398445
15968369 153 18343025471341034954
16628084 112 18334585611986940849
19311894 1 18051718808327596678
19319366 153 18191607413086031460
20764821 26 18337114570086901138
25019877 29 17123091821392577853
3388396 114 18340199817058249444
3882209 13 18264746862483670122
4394409 98 17686315961300125400
44344687 77 17624130908339294615
44880168 125 17416985953410790454
45266715 3 17694763517172232388
46939830 39 12551591874596798182
50150288 127 18058752250296087157
57527295 17 18126555963264498381
6371009 1 18263925428075663186

> <PUBCHEM_SHAPE_MULTIPOLES>
891.52
13.22
7.83
3.51
2.49
3.14
-5.26
-2.82
-4.72
5.41
2.48
-6.93
-1.86
-9.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1938.125

> <PUBCHEM_SHAPE_VOLUME>
490.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
