3848
  -OEChem-05211302043D

 22 22  0     1  0  0  0  0  0999 V2000
    1.5102   -1.6086   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.5724    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -0.5232    0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.0976    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.2042   -0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8822    0.0853    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.2591   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.0999    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.2233   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    1.2476   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.1116    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    0.0622   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    1.0750    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.6322    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    0.2852   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    2.1886   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.0216    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    2.1614   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -2.0345    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    0.0532   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -1.7710   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.8686    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
3
7
9
15
12
5
14
1
6
10
8
4
13
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.4
22 0.5
3 -0.57
4 0.14
5 0.34
6 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000F0800000002

> <PUBCHEM_MMFF94_ENERGY>
20.0731

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.511

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008831917171996
12162725 195 18333452053667937148
12897270 3 18412827988283391717
12932764 1 17531240630353166624
13024252 1 17168146741534781851
13380535 76 18410011013728935858
14325111 11 18409448102625048240
15219456 202 18412826888777019241
15310529 11 18202279178392141151
15775835 57 17458623363569583197
18175812 5 18410855486051005076
18186145 218 18409732824454629352
190213 19 13901910020155891057
19422 9 11959734884376335276
200 152 17703787002953223207
20201158 50 18343021073146680743
20279233 1 18343304751494387847
20361792 2 15410888548549778921
20645477 56 18261675866219812445
20645477 70 18058167233101444895
20671657 53 17770514040504057062
22213442 358 18267302230316668293
23402539 116 18334846217073618167
23552423 10 18263077709064104243
23559900 14 18411974733591576410
305870 269 16950835882728171979
3248919 1 17917716764192809690
57812782 119 18409728465347530584
6333449 129 18408885131397153053
7364860 26 18118115875259584546
93112 12 18409167705679730724

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.38
1.45
0.75
2.56
0.07
0.04
0.35
-0.7
-0.22
-0.09
-0.05
-0.04
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.513

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$