645076
  -OEChem-04182410593D

 36 37  0     0  0  0  0  0  0999 V2000
    1.2337    2.0543    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.1996   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.6749   -0.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -1.2582   -0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    0.9774    0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    0.6492    0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -0.4468   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.0927   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142   -0.2878   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    0.4972    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936   -1.8937    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.1711   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -1.0564    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.4922   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -0.7353    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    0.5391    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.8739    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.1827   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641   -1.4264   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -0.5763   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449    0.7444   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.9192   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.4362    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005    1.5452    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5295    0.2369    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -2.0913    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -2.6355   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.0791    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111    1.9277   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.0566    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    2.4893   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -1.4973    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.1284   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.3329   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1152   -0.8120   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.6826    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645076

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
8
2
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.54
18 0.58
19 0.26
2 -0.49
29 0.15
3 0.58
30 0.15
31 0.15
32 0.15
33 0.37
4 -0.71
5 -0.23
6 -0.42
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
4 7 9 10 11 hydrophobe
5 3 4 5 6 18 rings
6 8 12 13 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0009D7D400000001

> <PUBCHEM_MMFF94_ENERGY>
56.1081

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18260551142785433502
11315181 36 18411984662944223392
11524674 6 16917350342130681719
11578080 2 16517356679522098247
117890 112 9727638301738649658
12236239 1 17131832075233759820
12507557 5 13470687062344434035
12516196 113 18202281416349885144
12555020 224 18410003365019974935
12596602 18 15913320308395062402
12616971 3 16486964107876783628
12670543 26 18187916254067468157
13288520 33 18410294696671874813
13631057 29 11459007411348803409
13685833 64 18408890672126764579
13740256 8 18409171051564924779
13862211 1 18413666915687371271
1420 363 18335424560385136842
14251731 8 18040150725746831975
14251752 14 17385712561250919879
14251764 18 18201726171894645577
14528608 73 10737287965057343681
15188451 53 15984806182503984877
15196674 1 18410013255706703904
17834072 33 18131349747513784712
17834072 8 18187356637087861127
17844677 252 18413113857059703729
18927931 339 18335709330013363303
19141452 34 18343584079256605823
19489759 90 17313100839338602959
200 152 18060419131746402017
20374829 77 18333729126345224435
20645477 70 18341896256273405278
20871999 31 17822005372291093613
21236236 1 18340206289516084769
21267235 1 18410019814617740954
2215653 11 18410003347538899119
22224240 67 16988553607745265462
2297311 6 18410582755896890348
23035841 295 18333733507375507339
23198884 109 14779267492535158039
23402539 116 18201717349752446005
23522609 53 18122376602971201660
23557571 272 18187085001433144804
23559900 14 18335698407331443184
26918003 58 17418375791969162651
2871803 45 18260827081892307906
2916195 48 9871750187063743783
300161 21 8646481908676955108
3004659 81 18186239516220817226
314194 84 18202280324906030406
335352 9 18408885127661504717
34797466 226 13767937792507798587
351380 3 18341891883490237230
4214541 1 18410012100366139748
4463277 17 18409732858830425873
465052 167 18202006525726863974
5104073 3 18342457036535002872
542803 24 14261354673564375602
59682541 35 18201425992815675730
7495541 125 17917988416858986888

> <PUBCHEM_SHAPE_MULTIPOLES>
360.24
14.7
1.62
0.82
11.64
0.04
-0.14
-5.67
-0.93
0.02
0.08
-1
-0.02
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.906

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$