61027
 OpenBabel05082101303D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.1973    0.2052    1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    1.6744   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.0579   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.3771   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    2.2849   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    0.1399    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    1.9539   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.3950    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    1.4966    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -0.8497    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.1570    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -1.3728    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -0.2005    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -1.9514   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -1.8485    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -2.9910   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -2.5279   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    0.2409   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    0.7042    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    2.1756    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.7478   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    3.0982   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    2.6460   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.2270    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.6424   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.1790   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    2.8448   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244    0.7826   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    1.1775    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    2.2714    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.5912    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -0.5804    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -1.2067    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681   -1.0830   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.1941    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288   -0.5099    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    0.6331    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -2.3591   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102   -2.1783    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.0190   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128   -3.8496   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696   -3.3172   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -2.6813   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -3.3454   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974   -2.1976   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  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  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61027

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
43
82
34
83
78
51
68
57
14
33
4
36
92
41
88
52
46
59
42
20
40
76
71
23
74
54
6
84
7
21
87
27
19
28
32
15
47
85
31
13
62
9
50
89
44
86
24
56
90
55
72
60
37
64
79
11
80
5
35
65
22
73
75
39
17
2
70
29
38
48
45
91
49
10
63
53
30
8
66
67
25
3
12
69
77
58
16
26
81
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.66
13 0.28
14 -0.29
17 -0.3
2 -0.57
38 0.15
44 0.15
45 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor

>  <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>
0000EE630000002B

>  <PUBCHEM_MMFF94_ENERGY>
5.776

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11393246 34 18410290276818380535
117890 112 9871742491099417400
12555020 224 17749950085320373947
12596602 18 17989207044912362624
12895836 83 11314029088895107153
12895837 130 8141789591216303235
13533116 47 18337953522849370448
13955234 65 12318641829239088756
14123256 34 18187937161620209242
14251740 57 18408885149025824400
14251764 30 18342739590086256072
14428016 167 18339922619853712694
15188451 53 18130786798066616177
15519825 34 15553872429982857695
15880784 105 18413111649868312376
1768 124 18272932752016856982
20028762 73 18341894116905386398
20281389 69 11600010929128456696
20398071 356 18262808474886820147
20621476 21 18268717108935648222
20621476 66 9223235160763929455
21095086 4 18129391393658727686
21315763 87 18272929462129313802
21401589 2 12679463092816820189
21774942 28 11386357150420424870
229767 44 17988921214486276015
23389318 12 18187085109482268044
23402655 69 8718828674030869344
25122255 55 18408889537643423047
270888 7 9367352526372055347
2748736 6 9799403395998821146
2838139 119 9583249305376734720
2916195 48 10015568507380116060
3014063 24 18412259571079611615
444735 86 17895750704246709722
54076057 127 17561365094278377792
543368 44 9295290526262197347
559249 180 18410011053453974521
5718773 13 18411415154924069447
59682541 52 13912592841452119944
636775 8 18198353858528013150
6712543 237 16630535037792083655
76465 3 18337390551964457429
96874 4 18128809923516143055

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
20.39
3.22
1.01
7.66
1.5
-0.02
23.12
-0.24
-1.15
1.24
-0.29
0.04
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.945

>  <PUBCHEM_SHAPE_VOLUME>
213.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
