15984303
 OpenBabel05082101323D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -4.6215   -0.0366   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.5750   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    0.3564   -1.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4213   -1.1653   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -0.7770    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -1.7153   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.8225   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.7401    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.8321   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.4660    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.0811   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -1.0088    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -0.4899   -0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3347    0.3632    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    1.9231   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.9669   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    0.8621   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -1.4313   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.5818   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.7584    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.7539   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896    0.9066   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    0.0132   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    1.9076    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    2.6726    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    1.5564    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.8433   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -0.9127    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -0.7110    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -2.0650    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.4347    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.4102   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.0862    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.5704    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -0.6285    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    2.0608   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    2.6375    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.2107    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -2.5429   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.3938   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.1243    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.5984   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  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
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15984303

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
73
44
5
21
151
142
87
20
104
18
161
76
70
63
72
136
80
22
164
99
49
7
66
9
111
75
67
135
154
68
112
148
156
133
116
141
53
132
28
59
101
125
118
60
139
163
8
41
122
78
143
13
98
34
109
32
138
89
84
77
3
4
86
16
24
94
43
162
152
65
119
12
17
93
130
110
46
64
90
127
128
145
121
56
2
26
82
40
157
29
129
48
150
106
30
113
54
107
95
42
10
83
123
131
79
74
126
23
58
25
50
158
159
134
51
62
55
39
35
103
102
85
33
124
81
117
114
105
96
100
165
146
153
92
97
14
27
31
52
108
45
147
37
155
91
36
140
47
144
38
57
15
69
149
120
71
11
137
6
61
88
19
115

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 -0.29
12 0.14
13 0.28
2 0.14
20 0.15
27 0.15
28 0.15
3 0.14
4 0.14
42 0.4
5 -0.28
6 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 10 14 15 hydrophobe
3 2 7 8 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00F3E6AF00000049

>  <PUBCHEM_MMFF94_ENERGY>
45.6518

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202282537067090027
11132069 177 17131542950952073663
11715629 250 13901902289183025584
12251169 10 18341602711916145334
12500047 106 18338796715371639469
12633257 1 18342175544473153913
12670545 47 17203603835056347303
128993 33 12535356687833007371
12932764 1 18338251383268460717
13296908 3 18130512920491413605
13571099 22 16008747983157170554
13693222 15 18410293614213528601
13764800 53 16414930655754698131
14144814 61 18412548699656076869
14289901 80 18186801400236625440
14787075 74 17338429425282199449
15163728 17 14330852747057969032
15309172 13 14764634127062799693
15375358 24 16298666169866311748
15775835 57 18410016541361960035
16945 1 18130774668809953748
17834072 14 18410564094474745567
18186145 218 17560529387018948973
19050596 39 18413385449527175579
20279233 1 15936414450350147177
20442098 301 18342457058189290719
20559304 39 18131913737012815536
20645477 70 17822005385096925947
21069387 34 17240473719747425667
21501502 16 18260828150975362612
21503847 285 14189587341959130634
21524375 3 17910958260045020792
21730867 7 18202289099597796422
22854114 111 13614526255104235572
23557571 272 17989214707097516809
23559900 14 17988086582159907191
296302 2 17385723642208456389
3248919 1 17703510991385922645
3286 77 18335966624007459168
3797600 57 17630888411448167594
5161694 15 12973881507398145979
5374978 207 18413387636018950729
581208 293 17676483973546986888
81228 2 17241327954420097317
9709674 26 18343306950924117959

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.31
1.82
1.44
3.84
0.13
0.48
0.45
0.79
0.13
0.04
-0.81
0.16
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.749

>  <PUBCHEM_SHAPE_VOLUME>
196.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
