81739
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.7684    0.5790   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.5160    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.1822    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.2893   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.0728   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    1.0229    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.2109   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    1.1602    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.5323   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -1.4149   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.9561    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.3316    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.4025    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    0.0812   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.5238    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.8747    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    2.0811    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.9533    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -2.0623   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    2.1672    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    0.6940   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    0.5828   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -2.4175   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    1.7995    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -0.4905    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.9450    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.3399   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -0.7147   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81739

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
14 0.06
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.17
5 0.03
6 0.28
7 -0.15
8 -0.15
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
6 5 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00013F4B0000007D

>  <PUBCHEM_MMFF94_ENERGY>
50.3752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17418373601472551504
10465860 250 17917710188687667384
12119455 92 16774077363029303941
124424 183 17775002388564895785
12500047 106 18412258415949284029
12932764 1 17603850213667234153
13675066 3 17060335223694273128
13760787 19 18412547613140166302
14123238 8 18261111881083917796
14993402 34 17095519625721308163
15219456 202 17560811987371946085
15242433 33 18409168796786280514
15653759 3 18201716271214436457
17804303 29 18343303686474224217
17834072 33 18335424612125341140
17834074 16 18412546496179949214
18186145 218 16081368591557321933
19422 9 18334015003436547156
1986462 14 18412262839649625773
20279233 1 17275112734221491405
20281475 54 18334005073846939162
20645464 45 17704079499538604527
20645477 70 18060701697687069022
22485316 2 18408882928010358450
23175994 123 16773802501785329649
23402539 116 17846211147158250589
23559900 14 18341886445792634793
42 15 18412265034061370379
4214541 1 18412263917370146321
58051976 100 18411699919486792575
77779 3 18411700997676499496

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.26
1.3
0.93
5
0.24
0.16
1.44
-0.33
-0.56
-0.11
0.27
-0.12
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.565

>  <PUBCHEM_SHAPE_VOLUME>
160.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
