23500968
  -OEChem-10101914573D

 39 38  0     1  0  0  0  0  0999 V2000
    1.5660    0.3923    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.8870    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -1.2987    0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2065   -0.8224   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -2.4518    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.2956    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.1584    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    0.6690   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -3.7093   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    1.7851    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -4.8368   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    2.1393   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    1.4113    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    1.8510   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    2.8470   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.6836    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.6704   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.4962   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -2.7443    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -2.0851   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.1931    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -0.0171    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.6312    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.5542    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.9899   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.2154   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -3.4673   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -4.0714    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.6786    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    1.4739    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -5.1530   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -4.5204   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -5.7026   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577    1.2741   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.4841   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    2.9396   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    1.3556   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    3.1695   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    3.3617   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23500968

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
46
51
57
44
77
79
47
58
80
92
42
10
32
60
29
2
69
4
34
83
38
7
26
55
65
86
22
45
11
70
71
76
49
84
28
72
64
37
40
19
35
62
3
87
24
52
82
39
48
54
20
89
56
66
13
41
67
18
74
12
36
16
68
78
75
63
53
14
27
25
50
5
21
91
81
33
59
85
31
17
90
23
8
30
15
73
61
43
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.71
14 -0.14
15 -0.3
2 -0.57
37 0.15
38 0.15
39 0.15
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
016698A800000001

> <PUBCHEM_MMFF94_ENERGY>
13.6199

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11833330 49 17474099281725172075
12173636 292 18267858570115078199
12500047 106 18268434718883080836
12788726 201 17685769520805390266
13899415 180 17472960819424305471
13955234 65 18269272357875428067
14004458 79 17691124163854501294
14123255 52 18334579074572235285
14178000 15 17766552457000595243
15342168 16 18260827077824629445
15806764 133 17539405432625403229
15842332 3 17608632132082276376
17134986 127 18408608054139880076
17539 30 17693656326253759406
18785283 64 18263087630132583347
20645477 56 17980779434414963624
20671657 1 18199463260631293715
20671657 53 17621599406989913739
21304303 282 17696711761645453342
21426921 1 17833838553095349724
21524375 3 18188759656209866569
2255824 54 18124591990637135703
23557571 272 17117192344440728616
23558518 356 18262786497249379914
23559900 14 18053370012857052659
3057174 1 18413112761921911863
3060560 45 18339359648066128798
458136 41 18340502088187044275
57210444 14 18339379538207226766
60123966 16 17901085440449523285
7364860 26 18196647398167146219
81228 2 17475519855038192010
81539 233 18335980887720605245
88987 49 18051686943727539136

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.56
5.45
1.1
10.22
7.62
0.07
-11.27
-2.1
-4.59
-2.14
-0.64
-0.31
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.942

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$