97987
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -1.8665    0.3900    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -1.8296    0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.6910    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4747    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.5190   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.2326    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.2735   -0.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6307   -0.9374    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.1149   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -1.0904   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -0.6613    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.1770    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    2.5944    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    1.8385    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.4296    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.6587    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    2.4094   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.5002   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.0263   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    1.1456   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -0.6265   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.7790    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.8654    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.1353   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    0.9196   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -0.8279   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -0.1886   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -1.9325   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.2780   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    0.5458    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    0.2724    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.0235    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97987

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
11
49
61
124
98
134
25
46
109
24
80
4
137
141
2
120
81
34
94
130
90
18
31
129
84
115
68
47
33
16
138
55
41
107
96
140
127
95
125
122
117
133
12
3
97
13
131
58
51
6
38
19
40
106
103
52
8
74
104
99
132
75
10
59
50
21
7
79
111
23
92
85
53
22
102
100
36
72
15
110
118
57
105
101
62
65
71
142
77
70
44
35
82
121
56
108
29
87
9
73
88
123
128
17
30
63
45
136
14
135
91
113
64
26
78
112
43
67
32
86
139
20
126
37
28
27
83
114
93
89
5
66
76
119
60
42
39
69
116
48

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00017EC30000000B

>  <PUBCHEM_MMFF94_ENERGY>
11.3515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18041266686819725126
12006461 19 18339924925675527130
12186901 62 16950554437958618239
12251169 10 16200429169853859560
124424 183 17632295662041679753
12897270 3 15213013864694154256
14251732 17 16414366550360297833
14577589 140 17703785886246064428
15276787 5 15913325797383813600
18511873 20 16845572023808207610
19766037 51 17458344169104319473
20281407 28 18335135384584734192
20711983 138 18412262852334100425
20871999 31 17168137910401617493
21061003 4 18412258441334160804
21293036 1 13407079210190372160
22169311 14 17917995009507107779
22485316 2 18408882953743213104
228727 97 14490183899586934597
22926399 37 12829492540694878383
230 275 13254254837776823905
23500284 214 11671788203567693975
23557571 272 17385991902051417060
328317 168 9295282824642069642
351380 180 10303810956484397938
449060 23 18187078490003935962
528716 315 15502089743833673903
548570 60 9943805573662717338
83771 10 18333733515759603016

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.63
1.52
1.32
4.54
0.1
-0.62
-4.34
1
0.16
0.11
-0.57
0.14
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.955

>  <PUBCHEM_SHAPE_VOLUME>
149.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
