6930
 OpenBabel05082101303D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.0070   -0.5023    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.4143    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -1.6259   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    0.4094    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.8711   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.7299    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -0.6771    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    2.0786   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    2.5092    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.3298    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -2.7112   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    1.5275    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.2214    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.9651    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.4119    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    1.8665    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.0373    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.2602   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.3728   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    0.8635    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    0.1644    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -1.5145   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.6310   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    2.8806   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    1.3629   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    2.5234   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    3.3583    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    2.9127    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.1095    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.9699    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.6127    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -2.9681    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -3.4097   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -3.3123   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -2.2612   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    2.6114    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -2.3019    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.7989    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.5470    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.3872   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    2.9767   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.7261   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -2.4577   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -3.1900    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -2.4312   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6930

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.15
13 -0.15
14 -0.14
15 0.09
16 0.14
17 0.42
19 0.06
2 0.14
3 0.14
36 0.15
37 0.15
6 -0.14
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
3 2 8 9 hydrophobe
3 3 10 11 hydrophobe
6 2 3 4 5 6 7 rings
6 6 7 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001B1200000004

>  <PUBCHEM_MMFF94_ENERGY>
69.0365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409442596456012160
10616163 171 18339928237364181750
10756046 5 18409450284631965276
10922523 26 18411133619627659230
10967382 1 18267864071825655371
11578080 2 17201900743184744547
12173636 292 18201157663779367489
12403814 3 18113899386038396933
12553582 1 17908984653298994711
13027679 85 17981330302846790801
13140716 1 18410011026945816264
13380535 21 18337683000123459080
13583140 156 17241325759448897265
14022347 108 17904779777759150706
14223421 5 18337953514375187936
14614273 12 18261946461770003877
14790565 3 17620492211782112064
15196674 1 18410291437060612003
15309172 13 18121502349740294081
15442244 35 18339923706268487098
15536298 74 18341894112942052728
16945 1 18190460446068767584
17492 89 18410572911647991434
18186145 218 18196089932813082700
19591789 44 17187857419580784322
20510252 161 18130503033555871681
20600515 1 18055074251431942760
21267235 1 18411143540854692778
21501502 16 18410293644267776144
21524375 3 18265614278220594249
21634736 98 18408889546750166502
221490 88 18336274521871180226
23184049 29 18410289241947585210
2334 1 18337672026582043240
23366157 5 18040435512644416284
23402539 116 18130210585275297149
23419403 2 15459769562660667977
23463225 33 18410291406684689032
23558518 356 18410294675123243851
23559900 14 18198621030910069546
238 59 17250574744277976869
2748010 2 18411698802937570780
3060560 45 17903619805449273525
335352 9 18051694347813054140
34934 24 18196930200373036751
350125 39 18338524040814670569
352729 6 18342459184308514497
5104073 3 18410292544618947361
58051976 100 18409174294011986846
69090 78 18341323418951580623
7364860 26 18341613737534946600
74978 22 18337673023014442852
81228 2 18335697295287899793
8809292 202 18335422361214383355
90525 40 18271807899807318703
9709674 26 18411418414598635678
9981440 41 17974848681832830296

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.27
3.3
1.07
3.55
0.25
0.09
-0.13
0.13
-0.36
0.35
-0.36
-0.08
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
807.757

>  <PUBCHEM_SHAPE_VOLUME>
219.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
