522673
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
    1.6820   -0.7886   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.3681    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -0.5687    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5197   -1.5412   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    0.4332   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.3276    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.4430   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    0.8219    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -0.4367    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -2.3851   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.4373    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    1.6905    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0125    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    1.4599   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.3591    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.6334   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.0145    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.1118   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.9339   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.8275    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -2.1008   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    1.9603   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    2.2016    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -0.8569    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -3.0718   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.7821   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -3.0098   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -3.2638    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.9121    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -2.8827    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    2.5983    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    1.1822    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    1.9812   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.7996   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    3.4123    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    2.1167    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.2496    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    2.6867   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    1.0728   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    1.2749   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522673

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
24 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0007F9B10000004A

>  <PUBCHEM_MMFF94_ENERGY>
45.4212

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337111159951725389
10618630 7 8357996462659614240
10980938 120 18271526382250128489
11769659 78 9439404601566892497
12251169 10 18113893819232812617
12382932 28 18334584525217536585
12507560 14 17760919650468781811
12633257 1 18041553633711404281
12696612 119 18262232201400994534
13140716 1 18408035217134930656
13764800 53 18337679731648052809
14386348 128 18338805618601629440
14817 1 10766011014390164582
15775835 57 18337675316448078584
16945 1 18187918422445976399
17134986 127 18272936046029432436
18186145 218 17632308907388348600
20671657 1 18341332197516541542
21041028 32 17838051503347556224
21501502 16 18335417971995040555
21524375 3 18411699928192797494
21731228 192 18336816597998388304
21947302 44 18266743485020289251
23388829 49 18047192140103422463
23419403 2 16965836580275348326
23558518 356 18192142905413931538
23559900 14 18198340650706686855
25 1 18271537441532433420
2748010 2 18336834172767167141
3060560 45 17844808087978287087
31174 14 18044374929209018895
44154327 71 18187093866161500861
449060 62 18336553746073979189
474 4 18342455894569677561
7097593 13 17968921003677173258
7364860 26 18268713805245999855
81228 2 17690272033821449638

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.77
2.74
1.25
3.39
0.52
-0.14
-4.47
0.94
-0.84
-0.05
-0.73
0.14
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.07

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
