6999975
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    3.1906    0.3470    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1109   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -0.5938    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9310   -0.6647    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.1373    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.1165   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -1.3633   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.0228    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.2733   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    0.3129    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    0.1095    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.2683    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.7851   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    2.2382   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.4639   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -1.7110    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.1345    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1861    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.5714    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    0.9365   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.6514   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.3056   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.7751   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.6353   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -1.3498    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.6620    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.9528   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -0.2761    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    1.0541    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.6075   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.7787    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    1.6783    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    2.1329    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    2.8427   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    2.4606    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    2.4829   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6999975

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
245
113
76
73
69
180
152
56
137
178
98
68
199
226
225
33
114
71
243
185
109
188
189
40
59
134
60
72
206
210
223
203
111
174
216
140
194
204
115
153
1
215
167
198
219
218
217
7
158
95
117
74
162
165
22
24
110
4
184
240
97
31
244
182
193
166
191
99
154
8
197
55
3
171
133
237
19
62
155
84
177
200
66
23
42
127
10
96
234
187
229
175
34
205
20
209
61
12
51
122
108
78
195
5
13
18
159
53
80
242
25
90
26
83
192
220
63
107
112
168
142
47
156
139
91
88
145
147
164
28
86
141
238
236
136
102
214
130
58
181
16
123
179
87
37
232
30
196
92
231
131
213
6
17
172
212
170
161
43
118
186
77
11
36
89
183
135
241
81
149
39
120
190
104
14
103
46
239
79
235
224
44
48
32
49
157
54
144
41
35
128
201
116
106
38
202
143
85
150
126
230
169
173
233
75
105
148
176
45
93
151
121
65
221
207
21
138
125
228
227
50
64
119
222
15
9
82
208
70
57
27
163
146
100
94
124
211
52
132
101
29
160
67
129

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
14 0.06
2 -0.57
27 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006ACFA700000071

>  <PUBCHEM_MMFF94_ENERGY>
25.9205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18334011696522823456
10366900 7 17168150013656549601
10498660 4 17489306326812837745
11031198 65 17489585649625719791
11615757 297 18333729113470943529
12616999 72 17775568628326291215
13237642 15 17022624195544381809
13533116 47 17749105544336389291
14123260 362 18202007637838284097
14252887 29 14201398266094938404
14289901 80 16877659063215164157
14415576 193 18060704969982624142
15375358 24 15502370115520871187
15880784 105 17748547035305247099
17834072 14 14634869747583310727
17834072 33 18335978753433076071
18186145 218 18409443695935757790
1986462 14 15913323611519740703
20233049 118 17704064093095366296
20279233 1 15502378898665623115
20645477 56 15984806173666318243
20742870 56 13901910011761096318
21501925 9 14345798244878348151
21503847 285 18410017619678618644
21652331 79 18409446994777148229
22646028 1 8142083169827253635
22854114 59 17168143438325168427
23048698 100 18260544494429273539
23402655 69 14117514367621976162
23532345 42 14418131807676308894
23590187 302 15195570086849399071
251288 83 13695589970660761124
3060560 45 14907896059281093772
32948 21 15913338957031804785
4047638 21 18410294726610051790
449060 62 18187645833978062892
474 4 18261395614770769380
4990 188 14333407856992630949
522135 26 14189574130729145271
5374978 207 14996286911893296463
5902787 121 13190352270221824351
59391676 29 8646500621359236728
633830 44 18409729607677079942
9882013 296 16226050011083895061

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.51
1.54
1.32
8.66
0.64
-0.02
2.92
-0.73
-1.43
-0.04
-0.48
-0.25
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.778

>  <PUBCHEM_SHAPE_VOLUME>
172.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
