57413109
  -OEChem-04182420383D

 32 35  0     1  0  0  0  0  0999 V2000
   -4.3870   -0.5957    1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    1.5381    0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.7879   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -2.9017   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.3079    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.0565    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1128    1.0456    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5215    0.4113    0.7476 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2950    0.5002    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.7545   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.6687   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -0.8642   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    1.5210   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -1.7851   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.3656    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.3650   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.8443    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.4824   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.4972    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.2972    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.8459    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    1.3000    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    1.3410   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.1574   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.9400    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    2.2718   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    1.9853   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.4179    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -2.4072   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.2686    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    0.4082    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.7827   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413109

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.14
11 -0.29
12 0.09
13 -0.29
14 0.54
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.56
2 -0.36
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.4
4 -0.57
5 -0.73
6 0.3
7 0.28
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 3 17 18 19 rings
6 5 6 7 9 12 14 rings
6 6 7 8 10 11 13 rings
6 9 12 15 16 17 18 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>
036C0DF500000001

> <PUBCHEM_MMFF94_ENERGY>
42.5305

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261383512592263776
10608611 8 18335134254776648932
10759866 29 18040156184956181298
10967382 1 18341333314550929906
11132069 177 18341045302560076912
11471102 20 18343018874513743848
11543360 7 14836115598329738856
12077114 3 18040990718017539541
12186901 62 17894632517578358013
12236239 1 16988842757358860081
12403259 415 18410011026798525496
12403814 3 18260830436013794169
12715332 25 18202561770018501518
12730499 353 18191301573281921301
13140716 1 18196934589882497680
13380535 76 18272652346407550302
13464514 151 17759232999436542757
13581323 91 17967254199762355816
13583140 156 17168685501605001832
13675066 3 18187366545276674074
15196674 1 18412545426753905722
15219456 202 18335138648701973613
15309172 13 18342178851682360803
16945 1 18343017748799639746
17357779 13 17910654777602969607
18186145 218 18201440255315173700
18219364 16 18411984637332473761
200 152 17988915657183001389
20261772 1 18338523044192198051
204376 136 18413671318076088462
20645477 56 18338227263048832304
20645477 70 18269829818185535142
21033648 29 18339627993286033416
21249577 43 18408885118116768252
21267235 1 18340217319044562666
21524375 3 18411138030353720619
22182313 1 18336271132603692895
23227448 37 18265331892584606532
23402539 116 17632576024463624496
23493267 7 17822568318139367273
23557571 272 17749682787904041429
23559900 14 17822853044480108786
25 1 18194392304145297413
2748010 2 18337675196051558550
350125 39 18125442165916138209
4175511 318 18186516600944477077
5104073 3 18334857169219462448
633830 44 17845382063197035805
69090 78 18413385449363677710
77492 1 16917061119027212557
81228 2 17835500988548229051

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
7.84
2.05
0.98
3.16
0.91
0.05
-1.86
-0.7
-0.17
0.52
-0.93
-0.13
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.147

> <PUBCHEM_SHAPE_VOLUME>
188.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$