61405
 OpenBabel05082101303D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -1.8929   -0.3922   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    1.1456   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.4503    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    1.4220   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.7550    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    0.7195   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -1.4538    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.1638    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.4831   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    2.3391    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.8680   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.8665   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.3568    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -2.6683    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.8655   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.0536   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    1.8845    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    2.2311   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -1.4711    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.4245    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    1.4267   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.3898   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.9100   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -2.2677    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    0.4698    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.5579    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -1.0016   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.1377    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.1207    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    2.8109    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    1.4693   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    2.7282   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.0351    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -1.4683    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.5027    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -3.8490   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -2.0903   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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  9  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61405

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.06
12 0.66
13 0.42
14 -0.29
15 -0.3
2 -0.57
35 0.15
36 0.15
37 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000EFDD0000004D

>  <PUBCHEM_MMFF94_ENERGY>
17.5469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18187092732685617494
11321824 6 18271512195509303215
12054548 360 18124036986098405302
12173636 292 18193551168954977173
12400797 292 18188778365441238500
12553582 1 18049722115995236811
14115302 16 18409450267272981676
14251711 518 18263634216192210554
14251745 187 17690843788542204504
15279307 12 18260830362851618274
15375462 175 18268701710739167033
15775835 57 18113905918324529444
16945 1 18335691737268253472
20645476 183 18187643553202631607
20871999 31 18409164454510878639
21634736 98 18262807392586125196
22802520 49 18339642355529329938
23557571 272 18271528723154822584
23559900 14 18343579634656148256
23598291 2 17677318403882642522
2748010 2 18196639898969455649
81228 2 18120355812832001267
8809292 202 18412545396915961918
90525 40 18192429662725110385

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.52
3.02
0.99
2.09
1.33
-0.08
0.48
0.98
-1.83
0.17
0.22
-0.11
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
576.609

>  <PUBCHEM_SHAPE_VOLUME>
177.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
