765207
  -OEChem-05241315033D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.3024   -2.2304   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    2.3958    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -0.1976   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.0593    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -1.0691   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.5281   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    0.8453    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.0430   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.2336    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.0062    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -1.2006   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    1.6248    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -0.4336   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    0.9673    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    1.0611   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -1.1380    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    0.9967   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -1.2022    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -0.1350   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -2.2798   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    2.7026    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097    1.5540    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    1.9453   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.9752    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    1.8321   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -2.0836    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -2.0745   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.5190   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    0.6256   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
765207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.45
3 -0.53
4 -0.24
5 -0.9
6 0.09
7 0.09
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 cation
1 5 donor
5 4 6 7 8 9 rings
6 10 15 16 17 18 19 rings
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000BAD1700000001

> <PUBCHEM_MMFF94_ENERGY>
73.2617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411414003920014551
10616163 171 18411420639207293110
11132069 177 18341330007109587945
12107183 9 17614557043112963112
12236239 1 18186801366287966928
12403814 3 17894911802564969949
13140716 1 18197504141575296603
13167823 11 18407758118777464586
13288520 33 18413109450385743605
13862211 1 18341047501741951751
15042514 8 18267869565495814455
15196674 1 18410573946507320978
15536298 74 18411699889838642200
17492 89 18265050232518672171
17804303 29 18272368693998354729
17834072 33 18335420192218696142
18186145 218 17458058270374590802
18681886 176 18411698807981611416
200 152 18410008836180055528
20028762 73 17845369024299591143
20510252 161 18201722799496304192
20645477 70 18261109634753244730
21029758 27 18334861644965624709
21267235 1 18409738365168266918
2297311 6 18202293476628562804
23402539 116 18272645749057890700
23463225 33 18336546027642974455
23557571 272 18131357388460934564
23559900 14 18272367577723530600
26918003 58 17822012021000356778
3004659 81 18260830393475519484
335352 9 18410575093316382445
34797466 226 17632024143543187044
350125 39 18411421718061528081
3545911 37 18410013230506670742
4214541 1 18409166584635549485
465052 167 18268718371445289839
474 4 17459196347062753412
474229 33 18411982472859321783
5104073 3 18410011005207190704
537710 114 18410296929764932724
542803 24 16950286200071003196
69090 78 18410572890177630654
77779 3 18408324371613289104
9709674 26 18410300185503487654

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.49
1.85
0.66
2.87
0.2
0
-1.34
-0.19
-0.59
0.04
0.14
0.01
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.839

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$