74360
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0567    0.4311   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -0.2581    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.4910   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.6443    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.6993   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -1.4563    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.6174    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.5639   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.0959    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    0.6122   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    1.4634    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.8482   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.3650    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.1957   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.2420    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.3214   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -1.8261   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -2.3331    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.2504    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.3008    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.4266   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.8131   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    1.6711    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    1.0978    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.2945   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    1.2645   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    2.3250   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.8840    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.8353    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  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 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74360

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
5 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
5 1 2 5 8 9 rings
5 3 4 6 7 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001227800000015

>  <PUBCHEM_MMFF94_ENERGY>
11.9228

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18343587326146126640
10857977 72 16371019468170931591
11127187 94 11959727170588860281
11715629 250 18412262861309013700
11769659 78 8646767785778924786
12162725 195 18411129213054555974
12696612 119 17894642456327762612
12932764 1 17749672883292998170
13618510 140 18410571765017557444
13897977 13 18334583455348816565
14251710 61 9943520847353676020
14390081 3 18411416207011442582
15775835 57 18413674608142447488
177051 138 10665229263350421896
18186145 218 18272094898691967174
20653085 51 18199756846957174523
20711983 171 18060138721710584228
20828058 19 7997963553197127379
22485316 2 9439415614184812326
22959321 28 18041007266663706972
27216 239 18334016111612229161
305870 269 18113610162887833106
3248919 1 18201708518893704870
9882013 296 14346372250293607446

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.61
1.75
0.92
5.52
0.13
0.01
3.33
0.53
0.2
-0.05
-0.51
0.09
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.6

>  <PUBCHEM_SHAPE_VOLUME>
133.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
