9273
  -OEChem-10101914383D

 33 32  0     0  0  0  0  0  0999 V2000
   -3.2813    0.1099   -0.3732 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.1164   -2.4977 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.0145   -0.5649 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.2193   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.3202    0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.1718    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    1.4546   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4334    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -2.6010   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.1310    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.4051    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -3.6300    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.3427    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -0.5856    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.6444   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    2.2597    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.2499    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    2.3980    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.5949    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.8459   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.2153    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.1322   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    1.4242    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.3042    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -3.3956    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.6292    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -4.6324    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    2.3427    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.2656    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    2.3594    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849   -0.3971    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -1.6176    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278   -0.4964   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9273

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
81
167
79
40
36
124
50
44
57
179
86
118
63
24
138
162
147
83
181
190
149
92
28
129
58
52
141
156
115
112
187
82
134
171
9
155
105
131
71
160
130
114
174
90
4
170
139
135
13
16
150
98
18
180
108
125
146
42
53
176
10
11
126
191
103
62
23
66
120
182
21
109
145
73
110
14
157
85
20
119
75
106
26
185
104
8
128
152
159
12
25
27
67
192
17
80
32
7
3
166
34
6
76
96
72
88
43
45
101
168
56
172
102
148
55
87
123
70
94
46
144
49
143
61
47
100
31
19
133
74
158
117
153
188
1
30
178
93
37
99
140
29
161
186
22
154
107
142
64
54
127
165
41
121
33
116
89
173
77
35
78
97
91
59
122
111
69
137
60
151
183
5
163
48
189
15
95
132
175
113
164
65
38
177
136
184
169
39
51
84
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 0.28
11 0.23
2 -0.68
3 1.49
4 -0.55
5 -0.55
6 -0.55
7 0.28
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000243900000002

> <PUBCHEM_MMFF94_ENERGY>
5.6496

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18338508754920621093
12596602 18 17631469976681738107
12616999 72 17604733134700360031
12969540 37 18044653105234978962
14252887 29 17917445232566763597
14863182 85 18114191838392210718
170605 34 17988926677984849356
20645477 70 18272369720643062871
21524375 3 18131345354284818208
22224240 67 18269548506470524089
22485316 2 18411700976924381981
23557571 272 17458621169147607941
23558518 356 17336725178075391000
239999 70 18131080328615659029
33824 294 18410012139268564059
449060 50 17489594489111708469
621550 34 18334287669694316541
7364860 26 18340486647579440530
81228 2 17689980650850968272
81539 233 18343017804903610508
9999458 23 18410012139727415676

> <PUBCHEM_SHAPE_MULTIPOLES>
282.05
9.35
3.07
1.38
15.04
3.29
-1.13
-2.53
2.61
-4.13
1.49
-1.2
0.07
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.915

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$