441697
  -OEChem-04192409553D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.1951   -0.7360    0.1383 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.8368    2.8008    0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    2.1321   -0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -0.2980   -0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -2.6781    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -0.5526   -2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -0.7700    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    0.7784   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.5507    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    0.3851    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.0834    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    1.8075   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.6193    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    0.8574   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -1.7296    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.2668   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -1.5728    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.0948   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.0269    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.3820   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -0.3141    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -0.4915    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.8320   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -2.7075    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.0117   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.1082    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.3965    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    2.5955    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    2.0550   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -1.0305    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533   -2.4693   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -0.7438   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -0.8073    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 22  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
441697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.86
10 0.88
11 0.03
12 -0.15
13 0.08
14 0.08
15 -0.14
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.01
9 0.92

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 18 19 20 21 22 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
996

> <PUBCHEM_CONFORMER_ID>
0006BD6100000001

> <PUBCHEM_MMFF94_ENERGY>
64.5551

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17845918711899553498
11046707 91 18408885148466271993
11552529 35 14475811182393708509
12236239 1 17749107756212709280
12553582 1 18335136501286741651
12616971 3 17167866327161818108
12788726 201 18115021888119791312
13140716 1 18339359773026375417
13288520 33 18410291415311520891
13533116 47 14908185218371151958
13544653 18 17418096516031473224
13675066 3 17846212284680726393
13760787 5 16805044003970924406
13862211 1 18410569596143553351
14386348 63 17989205928321104662
14573314 32 17632580413856754512
15196674 1 18337952393330785881
15537594 2 18186804669018013675
16752209 62 18333726931400950979
17492 89 18050283971122569595
17804303 29 18410854395482824081
17844677 252 18413392042260121544
18222031 100 18272088326679854391
18681886 176 18333731338997141522
19141452 34 17703506683634315735
193927 3 18341620372932540195
200 152 16660641834875863848
20028762 73 18129378383844299727
20374829 77 18410574006795287591
20871999 31 18335147487586296508
21033648 29 17203313495129787059
21033650 10 17898029948779577116
21065201 7 18341327816781892082
21267235 1 18408045130478683891
2297311 6 18342182146048903324
23175994 123 17418375805049263329
23366157 5 17897725602807226484
23402539 116 18409161091604161822
23557571 272 18272931583880340584
23559900 14 18339916134273228105
26918003 58 16988561320546394226
3004659 81 17967812713695328306
314173 85 18273502272905679032
335352 9 18409726275594769957
34797466 226 18130237038079515940
4214541 1 18409727348545504233
4325135 7 18336264630999392844
474 4 16878802650314777860
5104073 3 18268715081584198721
542803 24 17458349615286374460
559249 180 18188202100719810979
59755656 215 18412543176465849647
602551 16 18412823599264951130
67856867 119 18187649163110928716
7495541 125 18272647966052429632
8863177 126 17679878273728227563
9709674 26 18120372318280452619

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
12.26
2.03
1.06
3.85
0.49
-0.13
-4.7
-0.84
-2.61
0.01
1.86
-0.15
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.901

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$