6435876
  -OEChem-05261303253D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.5110    0.7855    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -2.7437    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -1.4207    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -1.5870   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -0.4982   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.4784    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.4522   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.5839   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    1.7007    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    1.6743   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    2.2986   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574    0.7521   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -2.7096    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    1.5472    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.5869   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.0252    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.0216   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -1.4836   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    2.1869    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    2.1402   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.2504   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    1.0929   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -3.6365    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.6152    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
10
7
3
8
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.5
15 -0.01
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
25 0.15
3 0.03
4 -0.01
5 -0.11
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 6 9 13 15 rings
6 3 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062342400000001

> <PUBCHEM_MMFF94_ENERGY>
35.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411698802974676006
104564 63 17043453038382348503
11725454 13 16556475357517605856
13132413 78 18125440800496261700
13134695 92 17982435023568017230
13294875 104 18202274827727491912
13380537 58 17907015428331863292
13764800 53 18118414062259368881
14250199 8 18338792304735398239
14648413 74 18334863770774008755
14817 1 7882946227734088376
15490181 7 18198347449144187278
15490181 8 18262513826738899642
15775835 57 18341896345918981753
16945 1 18410577257927301066
17357990 137 17823978046680933340
18410436 195 18053097324718856134
20510252 161 17836936967813422217
20511035 2 18341888554848482207
20559304 39 18339924809879909811
20671657 1 18413110532870482903
21524375 3 18270963582156338950
2255824 54 18335704884347977143
22802520 49 17984447353385652228
230 275 18412541028802379053
23402539 116 17479726569377692686
23419403 2 17763712453068549976
23557571 272 17118056560596393684
2748010 2 18265345086391784679
305870 269 18410288159641907984
3071541 158 18192713336751456934
549884 4 17775014500214629329
6442390 28 17979942688780991907
7364860 26 18340767052792737902
81228 2 17117202239813601114

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.96
2.86
1.01
4.17
1.76
-0.01
-2.39
-0.05
-1.91
0.02
-0.73
-0.38
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.998

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$