243670
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.9179   -0.0388    0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -1.9374   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1822    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.7460    0.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7261    0.5397    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -0.4389   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.4968   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717    0.2678   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.7364   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.0045    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.5231    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    0.7645   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.7113    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.9494   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    1.4674    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    1.3120    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    1.0401   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -1.2194   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.9366    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    2.1794   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.1297   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    0.8314   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.0364    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    0.7462   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949   -0.4496   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.6062   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.6292   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    1.4160   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.4361    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.6664    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.0769   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    0.8987   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  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
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  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>
243670

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
4 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 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>
0003B7D600000082

>  <PUBCHEM_MMFF94_ENERGY>
23.9678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 9151170939833881622
10219947 1 18408889533358816881
11062470 55 17676206874825491793
11401426 45 18186800296519493269
114248 4 18333168380100266637
11806522 49 18343581875927489021
12932764 1 16773497885899250713
13675066 3 8502371113772452846
13922767 16 11602542030723507455
14251717 144 18411983571943389341
14993402 34 18412547634361762668
15501527 24 18059857306779182164
17834072 33 17632571686783908917
17834076 25 18342739615755969241
18342897 14 8862941684209685134
18511873 20 8646763387473879360
19422 9 17202775786562136978
20201158 50 18335704923229185499
20606313 2 18260270775937061844
20645477 70 18269553854090013815
20724930 37 17167859764446528136
21256008 61 18342175587623500673
21293036 1 18412545413816132859
21501502 16 18123471579170665192
22485316 2 18409727348793372063
23402539 116 17167857591024381743
23402655 69 18342171134064057805
23557571 272 17676486086491782965
366044 4 18411982485854720634
42 15 9871750200064573177
449060 62 18408888425600132936
58051976 378 18343022189779986733

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.8
1.34
0.8
4.44
0.24
0.03
-1.36
-1.5
-0.52
-0.22
-0.01
-0.06
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.579

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
