120099
  -OEChem-10091910153D

 41 41  0     0  0  0  0  0  0999 V2000
    3.9225   -0.4766   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.2468   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.6719   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.8193   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.9132   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.2099   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.7055    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.2728    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.8638    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.7247   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.8505   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    1.3777    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    0.4946    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.2409    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    0.0701    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.0091    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -2.3910    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -1.9208   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    0.4974   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.9469   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -2.9478   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.2825   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    2.8866   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    2.6062   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -0.7345    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.4472    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    3.3174    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    1.7411    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -1.8459    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -2.8674    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.8364   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.4583   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -1.3186   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -0.6895   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.3103    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.8867    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.0709   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523    0.2997    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    1.0692    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.6765    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.0430    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
120099

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
108
70
99
128
53
79
114
82
113
33
29
76
124
93
48
34
52
125
46
98
37
115
47
73
60
55
120
129
72
102
126
77
45
10
9
111
54
62
87
127
61
69
121
68
58
28
80
24
12
105
94
96
36
39
100
106
18
122
15
71
35
16
63
25
5
88
112
41
65
123
78
14
43
97
91
40
109
22
32
2
107
11
103
92
44
64
84
66
85
86
67
4
6
42
116
95
56
23
117
57
83
8
27
31
20
74
19
30
101
38
118
50
3
26
49
13
90
59
17
75
89
110
51
7
104
21
119

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.45
15 0.06
2 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001D52300000001

> <PUBCHEM_MMFF94_ENERGY>
22.5546

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18272929401768156320
11132069 177 18412259515218370585
12011746 2 18412261701150983269
12382932 28 18340207397247966337
12553582 1 18337684048275119837
13140716 1 18338525247768909905
13544592 271 18411979140138610995
14081887 123 18199735977779532080
14178342 30 18123754149375144481
1420 336 18337676446150987035
14251711 518 17691975181548811767
14251745 187 18342737381950995378
15196674 1 18410296955851039773
15775835 57 18201162031676113987
16945 1 18261394425074877629
17834072 14 18339911718809243537
192875 21 18339349872952268919
19930374 2 17608355853367212188
20201158 50 18410576176022667591
20388701 513 18337944619545208756
21249577 28 18334862748344809004
21249577 43 18413387626943602395
21501502 16 18264777734407984829
22802520 49 17913228480582860439
22892500 29 17060615612218526394
232386 152 18410300228326229125
2334 1 18122069968360050253
23380061 330 18413668006798780117
23402539 116 18343007909346550215
23419403 2 17259564668825878476
23557571 272 17846222197877189431
23559900 14 18342456994307762180
24859131 72 18265037064448928042
2748010 2 17759813541670681101
2897 32 18192440666863813581
57005193 9 18337664222911309597
57483677 51 18120375620931136853
66348 1 18122636212701022229

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.16
2.63
1.09
0.61
0.47
0.22
-0.78
1.16
-1.06
-0.16
0.68
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.406

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$