46702124
  -OEChem-04182422263D

 30 32  0     0  0  0  0  0  0999 V2000
    1.2018   -2.0258    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.6485   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    1.8176   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -0.6694    0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    0.2890    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    0.3302   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -0.4744    0.0265 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -1.0024    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.6639   -0.1077 C   1  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.2757    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.3320   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -1.7004    0.1690 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.3409    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.9910   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.3424    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.9031   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    0.5413    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.7136   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    0.7309    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    0.1035    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.6020    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -2.3791    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    1.7706   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.5391   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.0347    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -1.2037   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    1.3692    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    2.7701   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.1422    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    0.8821    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  ISO  3   7  13   9  13  12  13
M  END
> <PUBCHEM_COMPOUND_CID>
46702124

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.07
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 9 12 rings
6 10 16 17 18 19 20 rings
6 6 8 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
02C89E2C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.8349

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130784598806211407
10411042 1 18048595916000236010
10688039 33 17749107751375027708
10906281 52 18338534005634208278
11089746 13 17774995783074239977
11471102 20 18407759244338243604
12011746 2 18334582326236479086
12107183 9 17552086091205780803
12236239 1 18131350813103374631
12403259 415 18113889472689434333
13140716 1 18263362654516587658
13167823 11 18272650173206748647
13760787 5 18260551138659297364
13862211 1 18336261263391637418
14386348 63 17167866357131663259
15196674 1 18337953505632285494
15536298 74 18272088314063977680
15788980 27 18186800283687254463
15848702 151 18131074775244356078
16945 1 18335137596814755274
17834072 33 18343581871722335575
18186145 218 18335414690318162726
18681886 176 18060410352580366298
19489759 90 16271929298690666043
200 152 18272647957129983883
20612939 158 18335702771033929868
20645477 70 18408322159636988687
21033648 29 17386271173408912821
21267235 1 18412271622551998815
21641784 216 17750251226884106156
21709351 56 18410567388451054101
23184049 59 18334860536563193588
23402539 116 17989200460569300191
23402655 69 18343018917030789911
23557571 272 14764354812259577291
23559900 14 17774714372247531176
23569943 247 17911531900014409958
26918003 58 17967818244932347027
29717793 49 17847063267931039124
335352 9 18409449194079667134
34797466 226 16128378224087942704
350125 39 18408886218151168204
3545911 37 18412826885025598243
4214541 1 18413107264822376829
4340502 62 16081083788750889344
474 4 18409169939078542507
5104073 3 18337389460441047115
602551 16 15625928893774096663
67856867 119 18058441170083555136
7495541 125 16298682662587993383
8272917 22 18412266103608837407
9971528 1 18342455942014543784
9981440 41 17334761475893527232
9999458 23 17822292413998775566

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.3
1.79
0.81
4.74
0.39
-0.01
0.19
-0.05
-1.42
0.09
0.64
0
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.46

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$