3162850
  -OEChem-06192423183D

 43 46  0     0  0  0  0  0  0999 V2000
    0.5843    2.2436    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -1.7451    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    2.1901    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.1685    0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.8014    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2461    0.2625    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -1.7923   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    0.9470   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -1.1003   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   -0.0667   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -0.7013    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.1201    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.1755    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -0.5317    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.4611   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    1.5621   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.5844    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3451   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.3465   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.7346   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -1.8560    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.2436   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -2.4246   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -1.6189   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -1.3547    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    1.0204    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695   -0.2140    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -2.4032   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -2.4831   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    1.5702   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    1.6232   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.8501   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -0.6126   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.5766   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    0.4537   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.6621   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.6088    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    3.4229   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    2.3569   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -2.5363    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149    0.3694   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -3.4985   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -2.0577   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3162850

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
5
8
7
1
3
12
6
4
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
11 0.62
12 0.03
13 0.03
14 -0.18
16 0.08
17 0.71
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.57
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 12 13 14 16 17 rings
6 13 15 16 18 19 20 rings
6 15 18 21 22 23 24 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
003042E200000002

> <PUBCHEM_MMFF94_ENERGY>
65.7181

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18411418406446174462
105312 117 16515398578119771835
10670039 82 16226319322913827327
10693767 8 18341880892764424663
10835480 77 18261955253520800276
11796584 16 17203612601158412951
12236239 1 17775287174702889766
12403259 415 17603587448005746011
12596602 18 16272206388585369658
12616971 3 18130798871124869875
12670543 26 18260546701810335437
12838862 33 18337944689230316012
13533116 47 18343866623891228280
13544592 145 18040156227230666619
14251752 14 16950557740682992938
1454969 45 18412547618315971830
14573314 32 18040151829358125143
14931854 50 18114474353658647654
15081414 286 18114471170280974333
15183329 4 18408600349295780551
15188451 53 15625931071976721197
15475509 35 14476699472505570084
15788980 27 18343866636707259359
1601671 61 14851599981607372702
16126227 98 9150296854203293774
17349148 13 17203336645045930695
17857418 61 18201719539652834998
18186145 218 17749384897477741163
18222031 100 18201160971262556750
19377110 9 10737289043684881093
200 152 18272655657505263904
20028762 73 17988922250127178262
20511986 3 17916854811569824942
20645477 70 18335426802479547314
21033648 29 17313099787245812093
21236236 1 18340772520777047705
21267235 1 18338532854446069802
21279426 13 18261392222083949317
21521239 73 18341320189416093519
21756936 100 12685095895122828763
22061861 79 18333729122013522599
221357 26 18334568036759180645
2215653 11 18334858311654252110
22289505 5 18260829306648398612
22393880 68 18040708212602469699
23402539 116 18341896281620858427
23559900 14 18335140933777627704
25147074 1 18269858461692106464
2871803 45 18260552208406827866
29717793 49 18202286887868954588
3004659 81 18259984868812213642
3009799 131 18260543420761263354
312425 54 12103576320285894815
314194 84 18272374195418989682
3459 83 18412262814074942365
3882209 13 17176840369201755722
4015057 19 18337393854503930849
439807 62 18058158618062162039
46194498 28 17460875348414885991
463206 1 18271525389727990150
5207 123 18409450258888483132
5283173 99 18260825960658157757
542803 24 13190339075676193539
59682541 52 18339622500597401095
602551 16 15267060401601512701
633830 44 18113328735292678731
7471813 234 17989207066176715376
7495541 125 17131828781178538560
8988823 20 17560794459731970944
960060 61 18410857689495802508
9709674 26 18335430092350389746

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
14.68
2.43
1.15
6.44
0.39
0.22
-4.74
5.27
-2.13
0.01
1.71
-0.28
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.505

> <PUBCHEM_SHAPE_VOLUME>
250.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
