8863
 OpenBabel05082101303D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -5.4111    0.8185   -0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.2579   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.8997   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.0540    0.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4880    0.6218   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.0543    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.6207   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    0.0542    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.6775   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.5266   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.0937    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.3961   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    0.1266    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -1.8799    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    2.2563    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -0.0166    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.6309   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    1.6709    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0098    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -1.1022   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    0.5576   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.6957   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.6787   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    1.7236    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -2.1030    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -1.6367   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -2.0498    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.0989    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -2.0737    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -1.4712   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -1.7622   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    1.1477    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -0.5469    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531   -0.1365    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    1.7359   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.8571    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -1.3935   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -2.9231   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.3468    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    2.8170   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    2.7032    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8863

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.56
14 0.28
15 0.28
2 -0.56
3 -0.56
35 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 8 12 13 hydrophobe
5 4 5 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000229F00000034

>  <PUBCHEM_MMFF94_ENERGY>
41.7668

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18040155102603206853
10912923 1 17989489632174754531
11287383 113 18335421291666987913
12616999 72 16702313368724138428
13167823 11 18413103961523443615
13675066 3 17967817162637569829
13760787 5 18343862208179252413
13955234 65 18411416224876874162
14123238 8 17703791439907732037
14252887 29 18041000648298562304
15196674 1 18410854382381891223
15880784 105 18411420622396221627
17834072 33 18343580776183869727
17844677 252 18409735027878704637
200 152 18343298176558658685
20281389 69 18334295319669536309
20645477 56 18114178683112974900
20645477 70 18411138005174624278
212847 35 18060699485641839528
220451 1 18340496633278001631
22485316 2 18410572894572655895
23402539 116 17894624868658179325
23402655 69 18343863316454868605
23532345 1 18336267942086823272
23557571 272 17096084663181849431
23559900 14 17167869655861881394
300161 21 18341324569649381629
42 15 18413389808681597734
42788 4 18408602561182767413
5104073 3 18411700997703003987
522135 26 18411700976660455996
542803 24 17418098732076504881
77779 3 18411418410287363469
90127 26 18113338587499444729
9971528 1 17967251996681640252

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
12.95
1.75
0.85
3.99
0.13
0.23
-0.46
0.6
-2.54
-0.05
0.89
-0.04
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.701

>  <PUBCHEM_SHAPE_VOLUME>
184.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
