316818
  -OEChem-05191305263D

 25 26  0     0  0  0  0  0  0999 V2000
    1.3730   -2.0235   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    0.7665   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.1836    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2431   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -0.2920    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.1314   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -0.8471    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.4284    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.9053    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.3608   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.3068    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -0.9594   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    0.3745   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    0.6292    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    2.2343   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    0.9145   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -1.0626   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.5946    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.1972   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.8240    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.6624    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4053   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    2.3479    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.6901   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    1.7204    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
316818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.08
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 0.05
7 0.43
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0004D59200000001

> <PUBCHEM_MMFF94_ENERGY>
35.8622

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008806178886820
11132069 177 18410568509237174800
12162725 195 18335419084296436232
12932764 1 17489580190542866931
13214271 11 18187367666215730331
13380535 21 18342747303452302763
13380535 76 18410855451549237986
13581323 91 11386363751014557504
14144814 61 18408322189901843128
14325111 11 18410575115102415872
14415576 193 18408044000554079948
14897335 6 18411979143847866375
15442244 35 18122906421888935690
15536298 74 18271526399366752702
15669948 3 18271517705994359974
15775835 57 18408325509980323028
16945 1 18342451569231252555
170605 34 18260830380105392466
18186145 218 17894906339081635070
20279233 1 16487256586348281484
20711983 171 18412265073090609724
21119208 17 18412546504943658332
21501502 16 18270397183449738955
22485316 2 10447930555275064012
23402539 116 18201431523968524948
23402655 69 18343299236751273997
23463225 33 18335135376142460050
23552423 10 18337951169302237659
23557571 272 17916876853252421382
23559900 14 18270397179408329990
2748010 2 17977383832795758397
3312278 4 18341333374638306675
369184 2 16732696160211499619
449060 62 18341897359578515481
5104073 3 18409729577448720586
528886 8 18411132558575415530
537710 114 18413390934364215785
57096353 35 18340482378038934071
7364860 26 18199188391140769814

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.86
1.61
0.69
0.36
0.33
0.01
-2.08
0.37
0.03
0.09
0.13
-0.05
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.035

> <PUBCHEM_SHAPE_VOLUME>
144.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$