6918236
  -OEChem-04262401063D

 30 31  0     1  0  0  0  0  0999 V2000
    3.7126   -0.0579    0.1902 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.4586   -0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.6608    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    0.3125    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.3528   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -1.1781   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.8417   -0.4813 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3248   -0.5913    0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -2.2286   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.1411   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.5820   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.5964   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.2400    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0247    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.3658    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    1.6003   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.7003    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.4158    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -2.9172   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -3.6761   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.2757   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.2626   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -1.4458   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -2.5417    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -2.2404    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -1.2383    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.4881    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.2792    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.5044    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    1.7445   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.24
10 0.03
12 0.37
13 0.03
14 0.37
16 0.64
17 0.64
2 -0.57
28 0.4
29 0.5
3 -0.57
30 0.5
4 -0.77
5 -0.77
6 -0.7
7 -0.84
8 -0.87
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0069905C00000001

> <PUBCHEM_MMFF94_ENERGY>
3.7516

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.007

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272087180361507530
10989021 7 18193276527317855975
11132069 177 18413103987324642522
12173636 292 18341325617605434878
12553582 1 18122909999438840510
13140716 1 18194414501037339283
14420673 8 17976252440502321330
16945 1 18338532897348276495
20510252 161 18343587343125523019
20871998 184 18343024410515800015
21524375 3 18127967499359457175
21650355 55 18266170824067132203
23402539 116 18342166783199117599
23419403 2 16984310742402042963
23557571 272 18271820033538011116
23559900 14 18269843008779343406
23598294 1 18335132072985789578
2748010 2 18122364384463679007
312423 11 17967817171886958802
5104073 3 18411134711076672554
58807428 26 18191871123892980635
7097593 13 17970613109502377530
7364860 26 17476360500533973815
77492 1 17531254962943935166
81228 2 18337102479342843842
90316 7 18041552551443435972

> <PUBCHEM_SHAPE_MULTIPOLES>
314.39
7.15
2.82
0.89
8.33
0.41
0.18
-0.33
1.58
-2.81
-0.24
0.58
-0.03
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.111

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$