61015
 OpenBabel05082101303D

 50 49  0  0  0  0  0  0  0  0999 V2000
    3.6537    1.4329    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    1.6255   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.1790    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -2.0584    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.3128    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -2.0356   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.6836   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -0.4095    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.0998   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    1.0600    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    1.2056   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.9857    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.7782    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.6572   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.1370   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -0.3689   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -1.1144    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -2.6200    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.1499    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.4502   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.7748    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -3.0960    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.3530    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -1.0557    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -2.3835   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -2.7681   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -0.5308    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -0.7353    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.0327   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.8183   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.0945    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -0.8372    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.2090    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    1.3765    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    1.9522   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    1.0351   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    3.0268    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.9366    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    2.7074    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107    1.0728    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    1.9973    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.7165   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -0.6011   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    1.6702   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.4965   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.8009    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.8753    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -2.9099   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -3.1338    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -2.9704   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61015

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000EE570000004A

>  <PUBCHEM_MMFF94_ENERGY>
3.5338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 14620521150505080964
10613725 11 18413388730882118247
10670039 82 18411975854826467101
11796584 16 17917715733691088670
12596602 18 9727634990740955213
13083527 12 11455889182896379995
13177829 73 18411415094783874057
14251752 14 18273215283839683283
14289585 56 17386567938564747205
14347332 77 17986663978014061935
14429115 67 17703515394186883110
14848178 5 15339125675257165567
15183329 4 18131073723193418685
15880784 105 9078848397631813341
19377110 9 7925628968788053951
20567600 70 10447344542038730213
20621476 91 10231758855735638695
20626108 58 16701461311262574778
20645477 70 17843417421113327646
3009799 131 13901907787500741555
32948 21 18341049704680125977
3459 83 18341614759241446939
38570 142 18259990349433141691
5207 123 18411138005269491862
57307002 182 11743259655662713638
59682541 52 18340752811050846463
633830 44 17895187878393093451
6442390 28 10737278052590030824
6443934 186 9007052478528878542
8988823 20 16200144405159092898
9996256 80 18338238271424701403

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
15.31
2.75
1.32
10.05
0.46
0.03
-1.27
-3.74
-0.67
0.09
-0.03
-0.04
-0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.585

>  <PUBCHEM_SHAPE_VOLUME>
228

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
