13580494
 OpenBabel05082101323D

 39 38  0  0  1  0  0  0  0  0999 V2000
    1.9796    2.6514   -0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -0.4703   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.3048    1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4710   -0.6584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0204    0.4798    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.8825   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.1466   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.8244    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    0.7230    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -1.2186   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    1.1788    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -2.2374    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.0538    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -1.5318   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -1.9997   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    1.0345   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9090    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.4495    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    2.6574   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    2.3626    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    1.0648   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.2880   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -1.7294    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.3713    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.0551    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    0.2597   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.3284   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -1.6428   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    1.6111    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.9614    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    3.2383   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.8345    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -3.1528    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -2.5039    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659   -1.1694    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -2.3621    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -1.1754   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -2.3480   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -2.8132   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13580494

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.06
13 0.66
14 0.28
2 -0.43
3 -0.57
31 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 3 acceptor
4 5 7 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00CF38CE00000007

>  <PUBCHEM_MMFF94_ENERGY>
7.9024

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10375863083281847290
10803635 8 15719112465684293618
11159736 12 18272651298514300637
12390115 104 10375577248697410572
12523318 42 16702584943796093071
12555020 224 18040434403894540555
12596602 18 17346596366210766194
12892183 10 15841560621899312012
13862211 1 18335137562508121858
14123255 352 11311766242509588264
15188451 53 17632568371037612047
15880784 105 18131631188426130786
17539 30 17897155828419856228
17870717 6 16660083308833729179
18186145 218 16588305042336791337
18222031 100 18335132090624425440
20028762 73 18202278117720790822
20621476 91 18340188714852567482
20645477 70 17968657254093536185
20871999 31 16515684399349918572
21401589 2 11959719486929064270
23402539 116 18187368667048605464
23402655 69 10881406439405666632
2838139 119 11458433444566500878
3014063 24 18272080600102871606
312425 54 17274831186135982082
314194 84 18335710442362134322
351380 3 18334299742783822354
4259306 186 17967253066270908354
49783359 22 18272368650974789658
5104073 3 17774730873844036195
559249 180 18342457020267469955
573450 72 17846226578891141273
7062679 6 7997970193401644622
76465 3 18341891917765449573

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
14.36
2.48
1.24
8.75
0.12
0.1
-14.17
0.5
0.58
-0.79
-1.64
-0.3
-2.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.383

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
