59928813
  -OEChem-05132418303D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.6045   -2.2220    0.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.6081    1.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    0.2876    1.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    0.7863   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.5584    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.3099    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.1071    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.6902   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.0592    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    1.2619   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.4206   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.2623    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    0.4049   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -0.9339   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.0936    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -0.2921   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.0299    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.0354   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.8369    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.2282   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -0.4984   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    2.7202   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    2.3026   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -2.4668    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.0390   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    3.2573    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    2.4506    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    0.7830   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -1.5980   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.8247    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9137    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.7853   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.5726    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -2.1124   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -1.0692   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -1.0417   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.4586   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59928813

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.1
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.49
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.46
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 0.03
5 0.09
6 -0.12
7 0.44
8 -0.18
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
59

> <PUBCHEM_CONFORMER_ID>
039270ED00000001

> <PUBCHEM_MMFF94_ENERGY>
84.6492

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187639176467660469
10554248 39 17026245875631112583
10670039 82 17822291232793326132
11089746 13 16008754632568236006
12011746 2 18342455941344514183
12236239 1 16805317790666161475
12390115 104 18266458712131778521
12596602 18 13758347878150420294
12670546 177 18260830397237918964
12788726 201 18339640023367785624
12954195 1 18200596886931588209
13402501 40 18343302574051535454
13544592 145 18201434809022387994
13551218 46 12103577354977510356
13631057 29 15141539081192299873
13668630 136 16988848276286302046
14386348 63 18272369788808651238
14528608 73 17967531289783218236
14573314 32 18412542106765220085
14790565 3 17619911656768547345
15183329 4 18341050726760919235
15188451 53 11815599879543298893
15575132 122 17023177181099850117
17870717 6 18412830179122940351
1813 80 14836409150802114968
19784866 240 16343706525563353820
200 152 17132116827381267834
20374829 77 18343016675142341714
20645477 70 17703794713073796854
20871999 31 18409168779284664513
21267235 1 18337954589066538711
21637258 2 16128654124624156678
22061861 79 17847061081966622302
22122407 14 14490480742257058405
221357 26 18343862208116221648
2215653 11 18201146707470412773
2297311 6 18411702093367933205
23175994 123 17775564269298496073
23366157 5 17317591094772266939
23379529 103 17767676527626975367
23402539 116 18408316683516314934
23557571 272 18341619200427541532
23559900 14 18341045315450688872
2838139 119 15357697491886672390
2871803 45 18341896281900543714
3004659 81 18114175282047827778
3472631 163 17095531720702759046
34797466 226 18341334491192900492
351380 3 15267342911944929238
3759504 43 17022621996452736915
4028521 119 18260829284804199394
465052 167 15985103054300336140
474 4 16008752407284637386
5283173 99 18336825299296726933
542803 24 16515402971675551766
56616090 284 18272090478606221216
5924683 9 11098156477872317601
9709674 26 18266455593235759953

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
13.54
1.84
1.14
6.9
0.25
-0.07
-2.37
-6.71
-0.78
0.14
0.56
-0.13
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.231

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$