6369842
  -OEChem-05221311153D

 34 34  0     0  0  0  0  0  0999 V2000
    3.0595    2.1812   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -2.2921    0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -1.3083   -0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    0.7521   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    1.1176    1.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.4774    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.7863    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.4778    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    1.2081   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.0561    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.0588   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    0.7619    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.5745    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.0531   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.9478   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    3.4533   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -3.2643    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -2.2173   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.8742    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -1.5238    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.4445    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -0.2691   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.1495    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.8942   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.3567   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -2.7494   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.2840   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -2.8202   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    4.1042   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    3.9180   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    3.3887   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -2.9667    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.1872    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4955    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6369842

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 -0.15
12 -0.18
13 0.08
14 0.71
15 0.28
16 0.28
17 0.28
19 0.49
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.43
4 -0.57
5 -0.56
6 0.03
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0061323200000004

> <PUBCHEM_MMFF94_ENERGY>
65.8772

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17839982374457513400
121448 382 17835222816659844768
12173636 292 17757852386309646176
12553582 1 18119521038609565722
12788726 201 17702660115947941687
13294875 104 14040426250204909739
13538477 17 18060137656548314345
13583140 156 18114186289979883057
14115302 16 17703515419370695360
14178342 30 18128518547979743616
14817 1 8996313879383953294
15279307 12 18343022232729659523
15342168 16 17679602287034158677
16752209 62 17561077055784757983
16945 1 18261107448524785208
1813 80 17980489966504192798
19765921 60 18196946671530874144
19930374 2 17045401386193916566
20645476 183 18202292424124191797
21160774 45 17322958214490193938
2255824 54 18335146384096128298
22802520 49 17459178586729341028
229495 10 18333445444077512293
232386 152 17417795241239736466
23419403 2 16733528465213342818
23558518 356 17622448658904481264
23566358 27 18334588957054268794
23598291 2 18413106160493575004
266924 78 18187637033400299415
2748010 2 16977587906880643247
31174 14 17968386645315350473
3286 77 17459479857331411211
465052 167 18339935805655765947
6049 1 17095804309070419325
6992083 37 18054205670973066662
90525 40 18131071532675701751

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
5.61
3.33
1.96
3.04
0.68
-0.76
-2.26
1.17
-2.9
-0.66
1.08
0.97
-2.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.074

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$