71384
  -OEChem-09272321023D

 35 36  0     1  0  0  0  0  0999 V2000
    5.0997   -1.5364    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5339   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -1.9124   -1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    1.5087    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.1733    0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    0.1609    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.5122   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -0.2243   -0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.6506    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4648    0.5527    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -1.2931    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.8313   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -1.7004    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.4583   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.3275    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -0.7971    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.3910   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.9558   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.8833    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.1358   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    1.2962   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.0479    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.7754   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -2.0511    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    1.7227   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    0.4330   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.3659    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -1.9174    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -2.6641    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -1.3567   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.2317   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    2.0817   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.7928    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.8617   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -0.5301   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71384

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.27
11 0.33
12 0.33
14 0.33
15 0.33
16 0.57
17 0.57
18 0.57
19 0.57
2 -0.57
3 -0.57
34 0.37
35 0.37
4 -0.57
5 -0.81
6 -0.81
7 -0.49
8 -0.49
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000116D800000002

> <PUBCHEM_MMFF94_ENERGY>
51.3219

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342735217345532663
10912923 1 18413107285722232828
11796584 16 16988566758455195350
12236239 1 18411417311155472349
12403259 415 16587743131216277349
12616971 3 18408887321524551433
13167823 11 18412825789265683878
13583140 156 15285627850170274313
13760787 5 18260829301889194525
14251764 3 16153705435826283049
15342168 16 17823153361262322925
17349148 13 18334853901123720626
17834072 33 18411980286620241183
17862501 102 18411694357857585042
18186145 218 17749106699133906738
19026448 5 18342175587312011181
19050596 39 18413389821582245913
19422 9 18342453759712221727
19433438 15 18343304760078898189
200 152 18410289224535496987
20281475 54 18343013415420341711
20612939 158 18260546736196577652
20645477 70 18040156210647110954
21033648 144 18041557057000669222
21033648 29 16443336594028798316
21618674 53 18342185453506044043
21709351 56 18261950756568131116
22079108 93 17968390013002279393
23402539 116 18343577426141014254
23402655 69 18413393137534518188
23557571 272 16558193683701557208
23559900 14 17202783496260451812
3286 77 18129931373482789040
34797466 226 16486696977568751745
474 4 18260269676377740200
5104073 3 18411138060402174610
573450 72 18202278100239363607
602551 16 16629951243924251974
633830 44 18261116265844821347
67856867 119 18342170116136034520
7495541 125 17632288016788688522
9971528 1 18409163282612476130
9981440 41 17546717613972375520

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
11.12
1.94
1.15
0.52
0.32
0.12
0.95
0.08
-0.91
0.16
0.93
-0.22
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.62

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$