10889942
  -OEChem-04192423293D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.3189    2.5546   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.7096    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.8506   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -0.6378    0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.1859   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.5889    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -0.6774   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.0301   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.6043   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.7470    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -0.1204   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.1411    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.8002   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -0.4344    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -0.3230   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -0.3436    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -0.3795    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -1.6522   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    2.6320    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    1.7357    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -0.0341   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.0710    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -2.7991   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.3916   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.4285    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403   -0.2664    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330   -2.5302   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -0.7205    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -0.7056   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10889942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.63
4 -0.9
5 0.36
6 0.12
7 0.18
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00A62AD600000001

> <PUBCHEM_MMFF94_ENERGY>
66.6384

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408604786012671976
11796584 16 16660359264619411050
12032990 46 18335140877700173556
12107183 9 17268086644250789019
12236239 1 17775568654380710595
12553582 1 18342449331748691078
12596602 18 17275101773101331891
12670546 56 17489585666705239041
13134695 92 18341047505715373541
13140716 1 18195240255712844128
13544653 18 18335143068165130156
13760787 5 18411702097341062780
13862211 1 18410290290310183922
14115302 16 17603596247887443670
14252887 29 18201444649277960966
14386348 63 17967817158369099859
15196674 1 18410855413210829004
15375462 189 18131631184067736112
15848702 151 18202289060869510495
16945 1 18410855486557523940
17357779 13 18261099764564789269
1813 80 18271822189321774828
18186145 218 17386005052792416321
200 152 18343579638270652843
20279233 1 17821451261243093859
20645477 70 18408884014658644654
21033650 10 14346919618153580662
21267235 1 18412832356903734182
21641784 216 18042423377949195364
22094290 60 16588022398843555013
221357 26 18261382348360396005
221490 88 18119251907036339811
22646028 1 17917990581290505591
23175994 123 18186524310753833581
23184049 59 18343867731443937054
23402539 116 18341609287284163743
23559900 14 17385723578443518314
26918003 58 18113618984518336146
2871803 45 18260548883970408322
34797466 226 16371019506857545942
465052 167 18343026600722475542
474 4 17771613826935906640
5104073 3 18268984285881555704
5283173 99 17970056764897667901
573450 72 17060339621804204699
602551 16 15123498259395269934
77492 1 17703794755733176309
83771 10 18413106143466751336

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
10.23
1.67
0.94
2.94
0.67
-0.01
-3.78
-0.15
-1.45
0.03
1.01
-0.09
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.813

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$