441647
  -OEChem-04242405203D

 30 32  0     0  0  0  0  0  0999 V2000
    0.1799   -0.7124   -0.0514 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.0357    2.2347    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.4678   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.5363   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.8082    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.4839   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3163    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    0.0910    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.9290    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.7250    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.9933    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.5838   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.3957   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -0.1091   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    1.0730   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.1006    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.8618   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -1.3120    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.3308   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.9345    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.5529    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -2.5832   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    0.0332   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.9994   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -1.8716    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    1.6306   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -2.2426    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    2.1553    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -2.1551   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186    0.2442   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
441647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.87
10 -0.14
11 0.08
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.15
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 -0.53
30 0.45
4 -0.53
5 0.03
6 0.92
7 0.85
8 0.09
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
55

> <PUBCHEM_CONFORMER_ID>
0006BD2F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.9134

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267868268837352838
11471102 20 18411980286478004612
12032990 46 18410857633587400372
12107183 9 17839190606105219217
12236239 1 17489872656994749417
12403259 415 18113330887124145789
12507560 40 18409165515431253621
13073987 5 18342742918670456625
13134695 92 18060692909715087089
13167823 11 18413103961750219007
13533116 47 18273495684726443011
13955234 65 18343016731525562808
14252887 29 17846786178522093438
14341114 176 18409173225150620977
14386348 63 18334015016680138771
14573314 32 18187362117107506229
14866123 147 17621040854513012408
15196674 1 18410573968325243701
15375358 24 18334012825919802851
15536298 74 18412544318799997400
15961568 22 17168146805759689916
17834072 33 18343018917352562719
17844677 252 18411143511022030261
18186145 218 17749384845347328670
19141452 34 18412265077802658991
200 152 18131911564133702265
20645477 70 18341613698400414158
21033650 10 16516248405638681900
21065198 57 18409167710016934959
21065201 7 17676201364567022049
21250096 35 18343864411423576801
21267235 1 18340494386999757686
21279426 13 18264766567498342237
21452121 103 18341602742482135296
221357 26 18409162200006690405
221490 88 18263370333343216746
2215653 11 18408878530380598567
23402539 116 18272645737043563157
23557571 272 17531239556601118517
23559900 14 18336542738046165896
239999 70 18410857651226549790
26918003 58 18409445886268910410
2871803 45 18260265226670256874
29717793 49 18059853935562060485
3004659 81 18186802440061751250
335352 9 18266459802113767215
33824 294 18410290328922236946
3421961 26 18412543181045237650
34934 24 18270676597089826950
3545911 37 18408887368706024565
4214541 1 18337390448737315405
42630746 31 18343300397009381864
465052 167 18273219694096337615
4921388 177 16298400088505934907
5104073 3 18410856542750279529
5281201 14 18187085044124283356
5283173 99 18189046513139944845
542803 24 17203615899840839649
77779 3 18409449189351935925
9709674 26 18261959664562775267

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.34
2.08
0.66
7.22
0.05
0
-3.14
0.47
-2.2
-0.04
0.17
0
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.285

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$