243783
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.7163   -0.1813    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -2.1072   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -0.3948    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -0.1546   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.5298    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.2756   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.3200    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -0.2149   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.9719    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.2185    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.0870   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    2.0306    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -1.4313    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.5479   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -1.1018   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.3909    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.5736    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -0.0892   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.3713   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    1.2722    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -0.3776    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.3120   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    0.0813   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -0.8633   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.0446    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.8922   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    1.5683   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    3.0548   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    2.0123    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.9096   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  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 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243783

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
71
86
30
17
20
9
83
34
88
32
29
61
16
85
55
5
21
77
84
18
11
51
40
15
19
56
2
87
14
42
45
10
73
39
36
7
37
25
47
64
4
66
72
23
67
53
58
76
22
38
81
41
44
60
52
57
59
82
78
43
54
31
68
49
48
33
28
35
26
75
24
46
62
8
79
13
80
65
27
50
70
74
3
12
6
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0003B84700000047

>  <PUBCHEM_MMFF94_ENERGY>
22.4426

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18273205409034825119
124424 183 18060414686592524014
12491281 212 17968391051983665268
12500047 106 18411976949541733798
12716758 59 18413110537023207371
12932741 1 17917997204235454094
12932764 1 18341898514824725314
13581323 91 18334857233691261939
13839132 238 18269551637533207725
14144814 61 16950000331168688200
15219456 202 17846777437994588176
15775835 57 17458631077309995061
16945 1 18411418418703172771
17357990 137 17676781855019473044
17834069 17 14636311228359153829
18186145 218 17917714548184954657
18534176 82 18272088318200728407
19837323 101 18340773620288324561
20201158 50 17418097606831892710
20653085 51 17969239883307435429
21639500 275 15912746393431969184
22802520 49 17986965050240130973
23402539 116 18342161272613314173
23557571 272 18198625616964106768
305870 269 18044933472373143747
3248919 1 17386001801671076074
57812782 119 18060413603870329868
58245506 1 17274270417708916468
63268167 104 16298104310897828844
6333449 129 18413105052587288657
77492 1 17458061573046211816
81228 2 18054224612101063291

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.18
1.49
1.23
0.63
0
-0.11
0.77
-0.33
-1.4
-0.04
0.85
0.15
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.281

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
