79552
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.1069   -0.7866   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.8774    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -0.0632   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.3560   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    0.7354   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -0.4061   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.5018    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.9592    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.0012   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.0039    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.1867   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.3980    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385   -1.2265    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    0.9757    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155   -0.6668    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    1.5355    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    0.7141    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.1293   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -1.1411   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    1.4339   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    0.1733    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.4465   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    1.8052   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.2273   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.4795   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    0.8602    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    1.0969    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -1.5881    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -1.0648    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940   -1.3466    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.0855    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -2.0261   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.1878   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.8578   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -2.3027    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6682   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -1.3061    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    2.6114   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    1.1501    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79552

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.14
11 0.28
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
000136C000000046

>  <PUBCHEM_MMFF94_ENERGY>
30.5207

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201717392628038648
10968037 39 11312056548107883697
11315181 36 17749394806072755389
12091667 2 18343867736213703559
12236239 1 17530686519394889829
12507557 5 17988929989694505689
125118 31 18131635586568159008
12516196 113 16702303459770297840
12596602 18 18260265265725902664
13073987 5 18272095937815745891
13288520 33 8790884073772512415
13403585 85 18341894091219504273
13533116 47 17458059349329267256
14251764 18 18333449850539618331
14729087 3 18060418001779963953
15183329 4 18260271832609344468
15716309 27 17240482511297183759
16079462 125 17632853123058337136
18927931 339 8790878576314899321
19489759 90 18334579049176302273
20281389 69 18260830397238133172
21150785 3 9079110082053468434
220451 1 17385728019555863686
23035841 295 8646774386769210013
23081809 10 17821733870349588238
23402539 116 18187082866760207621
23536379 177 18040998440569113296
246663 6 14779264186227842522
2767999 5 16630522938741972906
2916195 48 18131911576543947928
300161 21 16917345935641499846
3545911 37 17989492926646941543
4072396 5 18202279187588912558
42788 4 18411705395575187830
5104073 3 18268158573797306787
59755656 520 17530683238594251275

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
19.82
1.21
1.01
12.5
0.05
0.07
1.08
5.15
-1.03
0.16
1.5
-0.09
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
668.186

>  <PUBCHEM_SHAPE_VOLUME>
201.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
