71586808
  -OEChem-10271503113D

 36 37  0     1  0  0  0  0  0999 V2000
    4.2168    1.0490   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -0.4992    0.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4613   -1.3400   -0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0121   -0.8073   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    0.9932    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.1045    0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9030   -0.9187   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -0.8227    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -2.8591   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.9251    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    1.4696   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.5413    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    0.5691   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.0616   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.5754    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.2320   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -1.1296   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.8480    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -0.7323   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.1956    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -1.4144   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -1.2074    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -0.6944    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -1.8528    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.1707    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -3.1714    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -3.3740   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -3.2196   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    2.9885    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    2.5305   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    2.3076    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.5627    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.1061    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -0.6724   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885    0.1054   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.6141   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71586808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.14
12 -0.29
13 0.49
14 -0.28
15 0.14
16 -0.3
2 0.14
29 0.15
30 0.15
31 0.15
35 0.15
36 0.15
5 -0.14
6 0.28
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 7 11 13 rings
6 2 4 5 6 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
7

> <PUBCHEM_CONFORMER_ID>
044453F800000001

> <PUBCHEM_MMFF94_ENERGY>
35.1127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18122906425835853988
10967382 1 18412267250438678862
11471102 20 18411135840125640909
12138202 97 17895766204429849834
12251169 10 8574711295199497316
12423570 1 17481157703845948755
12932764 1 17203315694437813601
13140716 1 18197773521190573506
13221675 6 18342176674165544717
13380535 76 18335707160796363930
14251717 144 18413107255768400622
14576447 43 18058435655798994167
14993402 34 18131627911228849133
15375462 189 17917991663922853675
15852999 172 17894920641491594506
16945 1 18412267233216605280
18186145 218 17822298928873371671
200 152 18273495658719424500
20201158 50 18408606958854654131
20645477 70 18337946801784611071
21267235 1 18341061734836263742
21452121 199 18051394185418301530
21501502 16 18198064672797322936
22713019 99 18342748441924260156
23114952 82 18043799897296342829
231179 274 17676758825262264197
2334 1 17836643393813514248
23402539 116 18272647965387830188
23402655 69 18341610395797397389
23419403 2 13274316475324063060
23559900 14 18122898738145288642
25 1 18335419088359327495
25610 137 18411142428716314089
2748010 2 17979076303424190128
2871803 45 18412545388088566325
3060560 45 18340761632559718158
353137 74 18335419041183486449
528886 8 18341891935024336130
57096353 35 18342740719177670228
7364860 26 18270120093930133998
7832392 63 17981333291527045224
81539 233 18186800288119605766

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.46
2.08
1.11
3.17
0.63
0.14
-0.17
-1.57
-1.24
-0.04
0.49
0.14
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.76

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
