3083591
  -OEChem-04192410283D

 34 35  0     0  0  0  0  0  0999 V2000
    2.9995   -2.8120   -0.1154 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.4380    0.1495 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5936    2.3960    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    0.1407    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.4996   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089   -0.7867    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    0.5885   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.6943   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.0241   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.2424   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    2.3330   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.1342    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -1.1323   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.7180    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.5630   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.6503    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.6102    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    1.0234    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.3570   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    1.2755   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.1269    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708   -1.1988    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.5261    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    0.6933   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    0.2253   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    1.5399   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -1.4317   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -2.3439   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.2027   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    3.2315   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    3.2456    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.8376   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.4281    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.9801    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3083591

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.83
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 -0.17
16 -0.15
2 -1.01
3 0.03
30 0.15
31 0.27
32 0.15
33 0.15
34 0.15
4 0.5
5 0.18
6 0.5
7 0.5
8 0.5
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
1 3 donor
5 3 9 10 11 12 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002F0D4700000002

> <PUBCHEM_MMFF94_ENERGY>
47.616

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18337107869684705116
11471102 20 18411131454916760340
11578080 2 17344029006380860033
116883 192 18263076626358078749
11796584 16 16805590431095715402
12032990 46 18409450245934924852
12251169 10 18272374191487674831
12553582 1 18412266103593052118
13140716 1 18124304159155981760
13296908 3 18186521025235382933
13583140 156 14045164191964244039
14251717 144 18411133670940504439
14252887 29 18410294705187898202
14790565 3 17977103792945481108
15375462 189 18413110575661926306
15442244 35 18341334379634526921
15475509 84 17701546108288909136
15501101 241 18335419105623963220
16945 1 18341317947427158636
17834074 16 18335136479790864621
200 152 18130779088700689845
20281475 54 18335989700682273405
20645477 70 18336537287827762455
20871998 22 18340208484006489564
21501925 9 18411975849782069192
221490 88 18335425724099903459
22485316 2 18410569583042068423
2255824 54 18193842767290566356
23402539 116 16805595958797726588
23557571 272 17386275515578813700
23559900 14 18190733129722124966
2748010 2 18125143949837584772
2871803 45 18262234413615250006
33824 294 18409726292062638322
581208 293 18338794615042798288
83771 10 18408887317161057812
9709674 26 18262238936395381787

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
8.22
2.36
0.87
6.5
0.19
0.13
3.19
1.1
-1.75
-0.16
0.82
0.1
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.866

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$