764139
  DSViewer          3D                             0

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.8799   -0.0854   -0.8098 O   0  0  0  0  0  0  0  0  0  1
    0.4530    2.3497   -0.6705 O   0  0  0  0  0  0  0  0  0  2
    0.4638   -0.0433   -0.5894 C   0  0  0  0  0  0  0  0  0  3
   -1.5948   -1.1843   -0.2480 C   0  0  0  0  0  0  0  0  0  4
    1.1328    1.1787   -0.5199 C   0  0  0  0  0  0  0  0  0  5
   -3.0042   -0.7567    0.0384 C   0  0  0  0  0  0  0  0  0  6
    3.2164    0.0161   -0.1402 C   0  0  0  0  0  0  0  0  0  7
    2.5093    1.2085   -0.2953 C   0  0  0  0  0  0  0  0  0  8
    1.1709   -1.2356   -0.4342 C   0  0  0  0  0  0  0  0  0  9
    2.5472   -1.2058   -0.2097 C   0  0  0  0  0  0  0  0  0 10
   -3.3193   -0.2095    1.2773 C   0  0  0  0  0  0  0  0  0 11
   -3.9825   -0.9110   -0.9376 C   0  0  0  0  0  0  0  0  0 12
    4.6513    0.0466    0.0949 C   0  0  0  0  0  0  0  0  0 13
   -4.6293    0.1882    1.5437 C   0  0  0  0  0  0  0  0  0 14
   -5.2926   -0.5131   -0.6711 C   0  0  0  0  0  0  0  0  0 15
   -5.6160    0.0365    0.5696 C   0  0  0  0  0  0  0  0  0 16
    5.3882   -0.9535    0.6295 C   0  0  0  0  0  0  0  0  0 17
   -0.0766    2.9483    0.5108 C   0  0  0  0  0  0  0  0  0 18
    6.8623   -0.8743    0.8617 C   0  0  0  0  0  0  0  0  0 19
   -1.1478   -1.5334    0.6931 H   0  0  0  0  0  0  0  0  0 20
   -1.5921   -2.0217   -0.9570 H   0  0  0  0  0  0  0  0  0 21
    3.0205    2.1674   -0.2425 H   0  0  0  0  0  0  0  0  0 22
    0.6966   -2.2091   -0.5148 H   0  0  0  0  0  0  0  0  0 23
    3.0608   -2.1588   -0.1213 H   0  0  0  0  0  0  0  0  0 24
   -2.5580   -0.0835    2.0422 H   0  0  0  0  0  0  0  0  0 25
   -3.7413   -1.3358   -1.9081 H   0  0  0  0  0  0  0  0  0 26
    5.1571    0.9699   -0.1805 H   0  0  0  0  0  0  0  0  0 27
   -4.8810    0.6171    2.5093 H   0  0  0  0  0  0  0  0  0 28
   -6.0608   -0.6306   -1.4298 H   0  0  0  0  0  0  0  0  0 29
   -6.6360    0.3466    0.7769 H   0  0  0  0  0  0  0  0  0 30
    4.9279   -1.8846    0.9458 H   0  0  0  0  0  0  0  0  0 31
    0.7299    3.2048    1.2049 H   0  0  0  0  0  0  0  0  0 32
   -0.7912    2.2764    0.9965 H   0  0  0  0  0  0  0  0  0 33
   -0.5981    3.8661    0.2257 H   0  0  0  0  0  0  0  0  0 34
    7.0793   -1.0027    1.9265 H   0  0  0  0  0  0  0  0  0 35
    7.3697   -1.6701    0.3080 H   0  0  0  0  0  0  0  0  0 36
    7.2808    0.0849    0.5411 H   0  0  0  0  0  0  0  0  0 37
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 18  1  0  0  0
  3  5  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  8  1  0  0  0
  6 11  2  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 11 14  1  0  0  0
 11 25  1  0  0  0
 12 15  2  0  0  0
 12 26  1  0  0  0
 13 17  2  0  0  0
 13 27  1  0  0  0
 14 16  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
764139

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
9
19
10
23
12
20
27
21
16
31
7
30
17
13
2
25
18
22
24
11
5
3
4
26
15
32
28
6
14
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.29
18 0.28
19 0.14
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.08
30 0.15
31 0.15
4 0.42
5 0.08
6 -0.14
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
6 3 5 7 8 9 10 rings
6 6 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000BA8EB00000001

> <PUBCHEM_MMFF94_ENERGY>
67.5632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18040716948238999773
10906281 52 18338536208641350782
11089746 13 17489581272884928280
11128504 68 11169917190753728122
11545043 162 16732988660928415473
11796584 16 16515682234623137210
12166972 35 18201434843957223777
12236239 1 17989204867169010919
12507557 5 18342742944687874555
12633257 1 18408606993404621479
12760667 363 18260823761808910514
13134695 92 18337111275615526125
13140716 1 18267300014419836442
13257819 101 14189577395031157608
13288520 33 14779267505705182251
13533116 47 18187359901622137698
13540713 4 17983010047640021294
13862211 1 18408599262753665038
14251764 18 18341612658886316670
14739800 52 17058642100505828080
14790565 3 17471298817515930900
15048467 5 17203607095205589554
15238133 3 18262534623329100317
15527383 91 18412544327579940056
173720 79 11167940209160232012
17980427 23 17203330035349939473
18006028 8 18408880733461431332
1813 80 18113912528558708452
192875 21 18202288043616389121
19489759 90 17060338526619433115
19784866 240 17022906710098421662
20602899 9 14490197085690687912
21033648 29 17749937964917487285
21267235 1 18334856070921182626
21618674 57 17748828518792725209
21641784 216 17968678037562141140
22182313 1 18127412246599341110
22224240 67 18060128856851726362
23035841 295 13840261481481803482
23175994 123 17894352185279187101
23402539 116 18202560679138733535
23559900 14 15792016722177301239
26918003 58 18113340816587374075
2838139 119 13614514147960992802
314173 85 18413112740715736350
33382 64 16081364121007933866
345986 75 18190163625242474448
4325135 7 12823286915044073657
465052 167 18040720268807699930
5104073 3 18268433605995843979
5207 217 10447921780730692372
59755656 520 14045732717202389092
67856867 119 17916861460659344545
69474 34 18201715176245975272
9971528 1 18059869341177163158

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
13.84
1.87
1.09
4.81
1.73
0.25
-5.02
4.5
0.63
-0.09
-0.82
-0.01
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.052

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
