73087
  -OEChem-04252401413D

 33 35  0     1  0  0  0  0  0999 V2000
    2.1588    2.4684    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.8154    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -2.2218   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0122    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -1.6343    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    0.5009   -0.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -1.6134    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    0.7659   -0.3093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7551    1.1009    0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9665    0.1553    0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9441   -0.2839   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.0244   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.3867   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.0376   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -1.2018    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.6567    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    1.5072   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.5781    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.4901   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    1.6879   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    0.9889    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -0.7140    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.2240   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.4244   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -1.3229   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -1.7263    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5729   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    0.1593    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    2.3245   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    2.3184   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -2.6713   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -1.5390    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -2.4224    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
14
6
15
9
7
3
12
10
4
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.42
11 -0.28
12 -0.29
13 -0.15
14 0.42
15 0.04
16 0.23
17 -0.15
18 0.41
19 0.16
2 -0.68
23 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.4
4 0.05
5 -0.57
6 -0.62
7 -0.9
8 0.39
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00011D7F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9913

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338229466018973513
10646746 165 18334005090662908777
11132069 177 18259982674226473597
12236239 1 16443343178635590732
12403259 226 18410572898857281541
12403259 415 18409167705864652389
12403814 3 15410900648079059937
13134695 92 17489859423990001520
13296908 3 18343021081952750332
13538477 17 16733550536496506035
13544592 145 18410012104840214838
13581323 91 18113892792772642921
13675066 3 18411133653760420811
13760787 5 14707207703684467878
14866123 147 17262447197740999506
15219456 202 18343862238128095780
15375358 24 18341886420492082480
16752209 62 17676763249616636147
16945 1 17968095373876907515
17349148 13 16343706521263209470
17804303 29 18334014982030256509
18186145 218 18413388713802625433
19026448 4 18342454841838160893
19049666 15 18340202990611572584
19422 9 16298103181210614720
200 152 17131828742402422245
20279233 1 18341611533894853514
20510252 161 18336264626234998833
20645477 70 17846500309878384614
20871999 31 18041011621865923510
21065201 7 18187641384196635409
21069387 34 17275106106786325374
23175994 123 18130514032777439644
23402539 116 18262223530505693327
23557571 272 18263360442107400145
23559900 14 18409169883797816804
2838139 119 15141777559404852407
296302 2 16200146620829337304
3004659 81 17969510312652303342
3286 77 18273220802382230221
474 4 15552734452242557848
5104073 3 18412263913111849755
5281201 14 18341897406586045349
59755656 215 18187081729164196643
6049 1 18410856581278591589
633830 44 18411128130854764005
69090 78 18272926167826327639
7364860 26 18119235178397217355
74978 22 17386293202132428845
77492 1 16370441155013997405
9709674 26 18337953505632441475

> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
8.96
1.88
1.14
0.8
0.05
0.06
-2.07
0.74
-0.09
-0.2
-0.81
0.11
1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.07

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$