901941
  -OEChem-04242408183D

 30 31  0     0  0  0  0  0  0999 V2000
    2.9154   -2.3631   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.4793   -0.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    1.7034   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -2.1511    1.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -0.2955   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.3706   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    0.0678    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -0.1952    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.9974   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.5881    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -0.8158   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    0.7697    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.6501    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    0.2628    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.0214    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.6300    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    2.4935   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -1.3267   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.6887   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.1363    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.3695   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.4575    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.2528    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    1.2771    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637    0.1219   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -0.4522    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    2.6993    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    3.5547   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.5664    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -3.1427    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
901941

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
12
17
1
13
16
20
11
18
21
3
4
15
14
5
7
9
6
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 0.54
17 0.16
18 0.4
19 0.15
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.37
3 -0.62
30 0.37
4 -0.8
5 0.1
6 0.41
7 -0.14
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
7

> <PUBCHEM_CONFORMER_ID>
000DC33500000002

> <PUBCHEM_MMFF94_ENERGY>
66.5107

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18128536153283311559
10980938 120 18410572907457733212
11471102 20 18335982047230003924
12107183 9 17909273481749787993
12236239 1 18202846573541865557
12251169 10 18413670210000821997
12346645 6 18413671318455747382
12553582 1 18192987119869670870
13140716 1 18119243115538867864
13167823 11 18412825802846976383
13533116 47 18261115145544185659
13583140 156 18263372528846724801
13675066 3 18040437694355992461
13760787 19 18200876287491400711
14144814 61 18342458140489056271
14178342 30 18122050164139111570
15442244 35 18270403767571274160
15536298 74 18272653445855517198
15669948 3 17489020578248364623
17492 89 18342740715294711567
1813 80 18125733287949071854
18186145 218 18333446539088230135
19049666 15 17459736052040985501
19050596 39 18343016735308696721
20157964 124 18408880738125715877
20233049 118 17275106154163029272
20279233 1 17095240332535294979
20559304 39 18343865506867226944
20645477 70 18409728452378525151
20715895 44 17911804566498064873
20871998 22 18195806276510132326
2255824 54 18408606967840429070
22854114 111 18410012186291794509
23048698 100 18413392029485508571
23463225 33 18272090478711683749
23557571 272 14189579628841159473
23559900 14 17060070215421761421
23598291 2 18271251512458177049
33824 294 18333731342558820920
34934 24 18201998884267991445
3545911 37 18340491153005278909
474 4 18191023602228513984
5104073 3 18412549804016554211
6049 1 17531238418624240877
633830 44 18196376038033921780
7364860 26 18342460344107888078
7615 1 18060124462540481007
77492 1 18202561795787934927
8272917 22 18410296921174731996
9709674 26 18337114565613209163

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
8.85
2.23
0.97
8.49
0.14
0.13
-0.64
0.84
-3.18
0
0.19
0.29
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.37

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$