116699
 OpenBabel05082101313D

 46 46  0  0  1  0  0  0  0  0999 V2000
   -2.5465   -1.2324   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.4194    0.6936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1977    1.1226    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -1.0846    0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6299    1.6850    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.4841   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.0127   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.1786    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.8597    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.4539   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -2.6112    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -0.4941    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -1.2068    0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7842   -0.4771    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    0.9799    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.0746   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -0.5175    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.8584    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    1.5473    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    2.7688    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.6495   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.9912   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    1.1698   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    1.5019   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.2868   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -2.1968    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.9437    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    1.6312    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.6767    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    1.8253   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    2.2937   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.6425   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -3.0481    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.9498   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -3.0154    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.4697    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.5048    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.2416    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   -0.5052    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.9976    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    1.6007    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    1.4055    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.9271   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452    0.3394   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    2.0638   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    1.0081   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  1  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  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
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  1  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
116699

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
43
53
8
49
62
58
18
55
14
74
73
69
24
75
28
63
37
59
60
42
17
76
26
40
12
65
68
20
44
11
67
34
39
15
5
35
23
2
27
56
10
30
16
25
70
38
51
19
72
6
22
48
31
46
1
36
13
54
52
57
64
21
29
50
47
7
61
9
3
71
66
32
33
41
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
13 0.28
43 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
3 3 9 10 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001C7DB00000035

>  <PUBCHEM_MMFF94_ENERGY>
59.4013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18055925298569038921
10498660 4 17603574228149332269
10608611 8 18261392282192223473
10922523 26 18261111876693998589
10980938 120 18409449215011125922
11265709 11 17901662675295690322
11471102 20 18409731763850810862
116883 192 17911806769145640398
11715629 250 18336260253646678065
12654215 9 18409167723118114736
12932764 1 18201719617252422763
13134695 92 18058718122485784448
13693222 15 10087640416353806231
14251745 187 18333724723835265805
14617773 55 18057619663383316336
15442244 35 18267307521289115833
15775835 57 18270686475572695041
16945 1 18336553823462265040
18186145 218 18411143545180957819
18981168 100 17096344195107379951
20233049 118 18411983563569706560
20645477 70 18272942613024092958
21503847 285 15430323485885636478
22802520 49 18187922837688018597
23402539 116 17968092049699093948
23402655 69 18412831282523548188
23419403 2 17908664429770359568
23559900 14 18129674131450443380
25 1 18334861649065445738
2748010 2 17401490840993620794
57812782 119 11383835948075722255
58051976 100 18201438146866448999
63268167 104 18412267246085566307
6438718 38 17058945338176636345
74978 22 17846213410268125947
7832392 63 18413388761015519609
81228 2 17691408503706585850
9882013 296 8718535130153378157

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.06
2.24
1.22
5.05
0.4
-0.07
-0.12
-1.6
-1.27
0.17
0.22
-0.37
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
626.329

>  <PUBCHEM_SHAPE_VOLUME>
195.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
