12639812
  -OEChem-05032420033D

 34 35  0     1  0  0  0  0  0999 V2000
    3.0257    0.5303    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    1.1237    2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.0464    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.4311    1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    1.3596    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    1.1937   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.7882   -0.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6922    0.6649    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.7929    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.1110    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    2.5529   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    2.4022   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    3.0817   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.8105   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.4796   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -0.6101    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.7549    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -1.3469   -1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.4775    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -1.8459   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.0850   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -0.2706    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.0850   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    2.8184   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    4.0224   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5513   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -0.0719   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -1.7963   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -0.1157   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.3388    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.6343   -2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890   -1.8662    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -2.5212   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -3.6683    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12639812

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.57
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 0.09
6 0.08
7 0.34
8 -0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00C0DE4400000001

> <PUBCHEM_MMFF94_ENERGY>
66.0037

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17846786242836035110
10062212 137 18059860605962976807
11578080 2 18058430123876563417
12363563 72 18260263023536604978
12410352 35 18273214209713166159
12553582 1 18335990791709533010
12633257 1 14476966709233183311
12824470 246 18273215300518561617
13083527 12 18263904658057242936
13533116 47 18124880316429626847
13583140 156 15554161459337243784
13911987 19 17534366684320556364
13931106 250 18049985715291434660
14251764 38 11748379110286817014
14767858 380 18189076303644345228
14848160 33 18261386780007100163
15099037 8 18343026600901654585
15342816 4 18410581677923207814
15375462 189 17915747681076202233
15534591 1 10665234747807725425
15537594 2 18266761124324568162
17818456 19 18058746706047430473
1813 80 18412831291250360277
18186145 218 16951115305211895553
19141452 34 18125444111599906369
20291156 8 18341896289873247975
20626108 58 18340473547718126411
20645477 70 18043532922171596337
20671657 53 18261666047639412205
21452121 199 18334563647260548824
21731516 1 18337113371664606700
2255824 54 18192716863173009548
23114952 82 17313951964254687045
235170 7 15647351731127709114
23598288 3 17682135282751555988
23598291 2 18197522733803217293
339767 52 18341039736119314182
46194498 28 17314510533573029623
5281201 14 17823128085891151125
7064713 232 17275113795136844675
7970288 3 18410859841170026950

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.68
3.11
1.54
1.94
0.78
-0.14
-7.92
0.91
-2.16
0.46
0.27
-0.24
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.155

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$