3025939
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.1672    2.2467    0.3116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.5363   -0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.4215   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.0040   -0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7395    0.2589    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.7118   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    1.1261    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.8194    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    0.0690    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -1.1518    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -1.2816    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.7109   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.5677   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.2999   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    0.9712    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -0.2733    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    2.4163   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    1.0002   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    2.2678   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.7004    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.7332    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495   -1.4891    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -1.9521    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.2692    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.8984    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -2.7263   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.3796   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  6  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3025939

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.06
11 -0.15
12 -0.15
13 -0.01
2 -0.28
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.23
5 0.06
7 0.41
8 0.45
9 -0.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
4 1 4 5 7 hydrophobe
5 2 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
002E2C1300000002

>  <PUBCHEM_MMFF94_ENERGY>
15.9733

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18266178322831663108
13571099 52 8430317913480833113
14115302 16 17899965037509617584
15276787 5 14189300322263731286
15906896 17 17055000204002987528
18186145 218 8790342052909913995
18522851 268 18187368679664443366
19766037 51 18261966222903742707
20231682 184 11314303983733669323
20645476 183 17099736042455617521
20645477 70 18121206843553937135
20711985 344 17968362456328902237
20871999 31 18187930538706935157
22096605 113 11602816921657635281
22721475 48 18336828688194273747
23402539 116 17821729404068714844
23557571 272 18187350009552948584
2748010 2 18340468011420983088
576247 118 18041287659498582705
81228 2 17341523051829844304
83771 10 18342463646489430272
94968 8 18337113470259145419

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.64
5.7
2.17
1.24
1.14
0.56
0.06
-3.4
0.45
0.4
0.12
0.21
0.25
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.369

>  <PUBCHEM_SHAPE_VOLUME>
158.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
