3017923
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    1.7217    2.1731    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.2326    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.1721    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.4857    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.9536   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -1.2707   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.5340   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.1663   -0.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5798    0.7019   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -0.0743   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    0.5271    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.1429    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.5708    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -0.5275    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    0.4944   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    1.0480    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -1.7223    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -2.3624    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.8369   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -1.2661    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.0855   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.2154   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.3336   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.3724   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.4215    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.5922   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    0.9043   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.1837   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.0274   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.6946   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    1.3865    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -0.3733    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    0.4602    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017923

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.36
8 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 11 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>
002E0CC300000092

>  <PUBCHEM_MMFF94_ENERGY>
17.1722

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17967817123861700794
11715629 250 18336250310892606373
12897270 3 18412543240694751246
12932764 1 18187070750884435639
13296908 3 14764051407470009471
13380535 21 18040436594507086099
14115302 16 16845293847403362015
14252887 29 10735881689917487900
15775835 57 18113618988665688278
177051 138 8646770019188246977
17834072 14 10735880547772730595
17834072 33 18410287030804156487
18186145 218 18412259553904627301
20279233 1 12247681573775086781
20281407 28 14476962289521749622
20645476 183 18060132150548311143
20645477 70 11887662988229193497
20653085 51 18263649617939100537
20671657 53 17775013362311884284
20711985 344 14404089953046383587
21119208 17 17989492909013307310
21501925 9 9727632808681082923
22485316 2 14836400324343465470
230 275 16733248084794104390
23402539 116 18130499786961632542
23402655 69 18340769251963842541
23598291 2 17628094299041603346
25 1 18260551112631160522
3060560 45 18343861104483693886
74978 22 16343409713675212475
81228 2 13397815811931642003
93112 12 18201716279994145223
9882013 296 13767930130655173541

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.97
7.1
1.53
1.24
5.01
0.35
0.08
1.6
2.18
-0.79
-0.29
-0.18
-0.13
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.293

>  <PUBCHEM_SHAPE_VOLUME>
151.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
