2856843
  -OEChem-05092413413D

 32 34  0     0  0  0  0  0  0999 V2000
    0.0875   -1.9697    0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    2.7174   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.2075    1.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    2.7519    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -0.8152    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.4066   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    0.3716    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.8895    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.5541    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.6424   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -1.9843    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    0.4643   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.0485    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -1.9244   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.7015   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.1896    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -0.1670   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -0.4443    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.4215   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -0.5603   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.0427    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -2.9506    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    1.4061   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -2.8319   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.6552   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    2.7838    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    3.6019    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -0.1009    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.0662   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -0.5521    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -0.5122   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -0.7586   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2856843

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.47
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
4 -0.9
5 0.09
6 0.09
7 0.11
8 0.47
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
18

> <PUBCHEM_CONFORMER_ID>
002B978B00000002

> <PUBCHEM_MMFF94_ENERGY>
77.2769

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17918277549978663791
10498660 4 15791999057435742535
11471102 20 18335704961683184138
11796584 16 16271932601325487823
12236239 1 17917998282657205107
12553582 1 18342172237237818894
12730499 353 17749106682597771963
13134695 92 18412825802335364532
13140716 1 18192997247665630384
13862211 1 18409730626043673946
14576447 43 18272365399320679758
14739800 52 14057283181362387044
15848700 24 18411982438662606944
16945 1 18336562576843134088
17357779 13 18259983747414552860
1813 80 18130796615834386628
18186145 218 17894630361805351865
18915474 69 17988919015715571311
19784866 140 18334858273147259107
200 152 18412545375404156722
20612939 158 18409731793905305413
20626108 58 17131258177561643277
20645477 70 18335423507875367985
21267235 1 18341344313608987482
221357 26 18334568032696244037
221490 88 18191876827652169859
22646028 28 17917990585838622183
23402539 116 18339926996319132138
23557571 272 14404921149577217651
23559900 14 18337396054033614232
2748010 2 17904500828333642184
2838139 119 15503521407385417998
2871803 45 18334858281842493694
3060560 45 18334006203217759070
3323516 105 18259983803544344555
351380 3 18060702779602408135
46194498 28 17822291348657015189
5281201 14 18040996245883153389
602551 16 15626218043841722655
7164475 11 18268150842876973652
7471813 234 18131068233940787256
7495541 125 17894920662734335435
77492 1 17846224379730651273
7808743 9 15430864411853276391
9981440 41 16906067402867061833

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
9.69
2.17
1.16
5.54
1.11
0.23
-3.73
2.91
-2.2
-0.11
1.14
-0.18
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.431

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$