8175
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.7745   -1.7875    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.6256    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    1.8241    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.9405    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    1.5199   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.2156    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.3477   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   -0.5809   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    0.0904   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -1.6836   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -1.0807   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.2462    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.3614   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    2.0922    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    2.6942   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.8293    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    1.1890    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.3128   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4186   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.0955    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    0.0683    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.5338    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -0.5717   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -0.9283   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    0.3023   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.1214   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    0.9706   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -1.9319   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -2.5919   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -1.3701   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -1.2823   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8175

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
4
126
62
144
21
168
19
155
67
165
9
53
55
42
105
2
139
23
3
114
163
41
81
145
18
121
43
80
5
176
120
51
141
68
150
61
159
123
115
173
102
16
66
8
79
10
28
169
162
86
47
135
75
25
156
7
142
124
17
52
74
177
87
84
122
152
56
65
160
118
132
31
14
24
101
175
103
27
94
45
46
59
35
171
104
58
32
172
164
117
111
91
158
22
26
147
73
40
39
167
48
49
113
134
95
60
166
137
63
37
82
69
148
136
30
78
106
119
34
151
85
107
99
13
129
100
88
11
96
149
64
146
112
54
29
38
76
15
154
97
36
131
33
12
170
110
161
109
108
57
20
157
6
44
133
98
77
125
128
70
138
50
174
71
93
153
83
90
72
127
89
140
116
130
92

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001FEF00000004

>  <PUBCHEM_MMFF94_ENERGY>
-0.4088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9223230767091299058
11046707 91 18343586209306962556
11159736 12 18411416202484477067
11769659 78 18412266129252007944
122479 349 10087632710961217108
12410352 35 18343297089378532367
13690532 89 18411982490001858447
14123255 52 8646776594651249895
1420 369 18272936050503968583
15342168 16 9943808902272694043
15342816 4 18411428306150489740
177051 138 18202568401294798261
17834072 32 8501562990581782991
1798214 20 18334290967944044662
18186145 218 14996296820082694012
20281475 54 18410579478483636252
20621476 91 14907315586552221079
20645477 70 17895759611491331697
20671657 53 18410012169481281501
20711983 171 11097858509972783088
22485316 2 18410857646388218056
22959321 60 13830140464052544267
22959321 94 17917427661459871495
23403322 49 18409446994834696279
23590187 138 10087628312877886626
251288 83 18202558497669867624
3086196 2 17846782871249868385
351380 3 18342182175813338511
573450 72 18060708277656113785
59345605 21 18259699012557761730
59345606 31 18343017817725091687
76465 3 18411133628017049262

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.8
1.88
0.92
1.53
0.11
0.04
7.35
-0.78
-0.29
0.04
0.18
0.06
-1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.802

>  <PUBCHEM_SHAPE_VOLUME>
142.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
