444865
  -OEChem-03112020103D

 38 41  0     1  0  0  0  0  0999 V2000
   -4.9363   -1.1606   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -0.0720    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.5817    0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0015    0.6835   -0.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9934   -1.7709   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.8027    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -0.3030   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    0.7599   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    1.1855   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.7928   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.4391   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.6951    1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    1.9899   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.3823   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.8822   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    2.0482    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.5247   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    0.9689    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -1.4228   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.1758    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    0.6180   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.7185   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -2.7183   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    2.7146   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.0725    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    1.3864   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    1.5296    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -2.3541   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.3524    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -0.6748    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    0.1079    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -1.6363    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    2.9195   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    3.0246    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -2.5233   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    1.9404    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.3282   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.9635    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 20  1  0  0  0  0
  2 38  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 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444865

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.14
11 -0.14
13 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
3 0.06
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
4 0.14
7 0.45
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0006C9C100000001

> <PUBCHEM_MMFF94_ENERGY>
66.4853

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337943593918795072
10366900 7 17894631465263819906
10967382 1 18411699868100055254
11132069 177 18342454842233760726
11315181 36 18410012135142570696
12011746 2 18409444774067527213
12107183 9 17689433784906538386
12236239 1 17821728330179132838
12251169 10 18341613741244364606
12403259 226 18340481279192333761
12403260 363 18341328976792327029
12403814 3 17822006497524844708
128620 24 9583519823717624304
13140716 1 18196656417376785354
13288520 33 18411983550716264884
13675066 3 18335421296125569976
13862211 1 18411412921250899286
14115302 16 17313114067648132846
14790565 3 17833271205344214052
15042514 8 18267305524726175495
15099037 51 18409727348608652021
15196674 1 18411136909361455524
15309172 13 18272095993281178919
15375358 24 18412262805163338894
15442244 35 18411981355761201180
15536298 74 18342737425101030700
16945 1 18266184026595704749
17349148 13 17704071802345397447
17802600 8 18411979187029595941
17804303 29 18411983572017365805
1813 80 17385724682170901572
19141452 34 18272088322480177039
19591789 44 18338796706570831630
200 152 18131347514394378997
20028762 73 18058728138825137031
20510252 161 18201439116895840817
20645477 70 18341332206512911734
21033648 29 17774425127490372560
21267235 1 18411144640661550806
21279426 13 18121216485085272653
21421861 104 17824536371244617258
221490 88 18263087784640259442
23184049 59 18341897376505203119
23402539 116 18271799116514581581
23463225 33 18410012134873337516
23559900 14 18341043090467790408
26918003 58 17894349986429998282
2748010 2 18339364045938352284
3004659 81 18188211997284686614
335352 9 18411136892165976876
34934 24 18410005512271208690
350125 39 18411703192806052117
351380 180 18409446990434155939
4214541 1 18410573972430332957
474 4 17241617293824558276
4921388 177 15936704743089857089
5104073 3 18411136913640612368
69090 78 18342453755385716263
7364860 26 18268991062944880664
8809292 202 18187368756789251139
9709674 26 18410017636779502887

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.48
2.07
0.81
3.94
0.28
0.26
-0.87
0.56
-0.29
-0.15
-0.43
-0.14
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.378

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$