61418
 OpenBabel05082101303D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -0.3645   -0.4844   -1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.5256   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.3400    0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8311    0.3806    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -1.0345   -0.2623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9277    0.0723   -1.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9735   -0.9613    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.9077   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -1.9098    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    1.5495    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    1.4903   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.4864    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.3026   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.5774   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.2411    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -0.6624    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    0.1491    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.4189   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.9813   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.3894    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.7980    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -0.4849   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.8714   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.2309    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -2.8114    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    1.8831    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    2.4023    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    1.3320    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.4757   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    1.3543   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.5324   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.4915    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.2130    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    0.2960    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.2104   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.2158    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    0.8790    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.9125   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -1.3129    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.3120   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.7889    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823    0.7854    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339   -0.5169    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  0  0  0
  7  9  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61418

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
5
17
15
10
9
11
16
3
18
6
14
4
2
8
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000EFEA0000000D

>  <PUBCHEM_MMFF94_ENERGY>
65.3041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17775007916451433073
11067466 332 18412823594943408524
11086676 242 17631722782018128106
12251169 10 18273210932900649373
12596602 18 18341626927685488155
12633257 1 18338784723775255731
13464513 79 16660368099219347603
14178342 30 17097475523605042381
14252887 29 18412831274265812527
15048467 5 15482385448014232184
15375462 189 18411128143539069187
16945 1 18266154271674110444
200 152 14490467582682958197
20233049 118 14548741715681437354
212847 35 15051736369814067195
21503847 285 16486977314389288977
23402539 116 9222964646723041307
23402655 69 12031789180021752891
23557571 272 16515674529362007325
3060560 45 10952053346523337261
3286 77 16950831532237569600
347723 3 16630254671085226660
522135 26 16487262053556871215
5374978 207 18040715870465568797
76465 3 14346335863098820720
8272917 22 16343434920748569943

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.05
1.48
1.44
17.17
0.09
-0.11
1.21
-2.77
-1.14
-0.05
-0.68
-0.08
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
695.386

>  <PUBCHEM_SHAPE_VOLUME>
200.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
