442820
  -OEChem-09042103063D

 36 38  0     0  0  0  0  0  0999 V2000
    1.5503    1.6425   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    0.1881   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -1.4563    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -0.9091   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.3948    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    0.5100   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.3401    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.4779    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.7314   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.5123    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.4837   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.2386    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -0.2070   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    0.9107   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    1.1324    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    0.0153   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.0568    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.2372   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    1.1022    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.4174    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.7631    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -2.2859   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.2816   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.0796    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.7202   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.7452   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.6697    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -1.7875    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    1.6161    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    0.8989    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -0.4728   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511   -1.7693   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843   -0.7371    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735   -2.4009   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.8546   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000   -2.6784   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
7
3
5
10
2
8
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.07
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.45
4 -0.36
5 -0.53
6 -0.01
7 0.09
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 1 6 7 9 10 11 rings
6 7 9 12 14 16 17 rings
6 8 13 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006C1C400000001

> <PUBCHEM_MMFF94_ENERGY>
86.373

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15410600490147897578
10447042 23 17530959156014766106
11315181 36 18202563994658398097
11545043 162 16845570924418080931
11796584 16 17060345097592316646
12236239 1 18341896298521295717
12403259 415 15936410069932028381
12596602 18 18059852900327300968
12616971 3 18336554884335336205
13140716 1 17896896532975508248
13288520 33 17917710214837116647
13533116 47 18336543825427565042
13583140 156 15430037677308029449
13760787 5 18040160625604400924
13862211 1 18114176420261256914
14386348 63 16515691039195206745
14576447 43 18336256929104900126
14849402 71 18058724845070400808
15788980 27 17968093114423501029
17349148 13 18335139799594810731
17357779 13 17022895748925236101
17834072 33 18342458153353053960
17844677 252 16415478276489798819
1813 80 18188788140538735396
18222031 100 18334284375638652784
18681886 176 18201150048833409234
18927931 339 17132113559301604477
19489759 90 17275386486730998017
200 152 18260265235608422497
20645477 70 17458344100464198202
21033648 29 16805313427027154149
21033650 10 17700728132078465504
21054139 6 18412538842791158854
21267235 1 18040724624030722810
21641784 216 17023763203865700660
21709351 56 18186516614214585525
2297311 6 16917354731423304953
23035841 295 18273496767037290675
23402539 116 18272651246573980749
23522609 53 18194430869205956404
23536379 177 17560805399129484050
23557571 272 16486983847208944545
23559900 14 17560793346955496633
23569943 247 18051140185891358562
314194 84 18260265226955197690
34797466 226 16629972152495208012
4340502 62 14779268605480424952
5104073 3 17489027184039837475
559249 180 18343300371324039447
602551 16 17131826611972322655
67856867 119 18201437046727352960
7495541 125 16702297996672065696

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
14.38
1.56
1.22
6.19
0.44
-0.05
3.86
0.66
-1.25
0.21
-0.81
0
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.691

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$