130956
  -OEChem-10201903203D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.9119    1.2397   -0.3957 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.5486    0.6236 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    0.8080    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    2.7345   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    1.2142    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -1.3720    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.2420   -0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.8396   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -2.2789    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.2674   -0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -1.8333   -0.6869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    0.1567    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.2383   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.4068   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -1.6766   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -0.6544   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.5923    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -0.1903    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    2.0217    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.0906    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.2533   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.2821   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.7785    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.4986   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.2470   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    3.4873   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    1.6909    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -2.1621    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -3.1899   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.8754    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    3.0425    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.4619    1.1396 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  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130956

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.24
10 0.33
11 -0.57
12 0.28
13 0.18
14 -0.33
15 0.08
16 0.14
17 -0.18
18 -0.11
19 -0.15
2 1.24
20 -0.15
23 0.4
24 0.15
25 0.15
26 0.5
27 0.5
28 0.5
29 0.5
3 -0.68
30 0.15
31 0.15
32 0.15
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 16 cation
4 1 4 5 8 anion
4 2 6 7 9 anion
5 10 11 14 15 16 rings
6 10 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001FF8C00000001

> <PUBCHEM_MMFF94_ENERGY>
-27.6541

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.171

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18413385453832984788
10608611 8 18412544310247083540
1100329 8 16174254943177442576
11370993 70 18409440371488652146
12077114 3 18335699459787892946
12500047 106 18259981557128684318
12633257 1 18335130969474658600
12670545 47 18408605855343666460
13380535 76 18412256229578899852
13583140 156 17967805059361701168
13693222 15 18265337385647161842
14178342 30 17676492756365217778
14223421 5 18339648961479304778
15219456 202 18413112770548522098
15375358 24 18411695470148509076
15420108 30 14820661545679055680
16945 1 18201166438085836398
18186145 218 18268713814078391229
19049666 15 18265060141128763602
200 152 17632569470169165279
20681677 76 18340481274554072324
21501502 16 18337675325085213172
23402539 116 18335689551599223245
23419403 2 14904492168908406583
23557571 272 18260268589940743057
23559900 14 18412260598035607738
2748010 2 18338530689144340326
4340502 62 18266195937563721705
474 4 18272368642042165080
5104073 3 18411411848094274712
6049 1 18269014049424771606
69090 78 18411981330487328079
81228 2 18041856119968891251
9709674 26 18342457010854713406

> <PUBCHEM_SHAPE_MULTIPOLES>
368.24
7.32
2.52
1.27
2.12
0.04
-0.07
-2.34
-1
-0.81
-0.12
-0.86
0.24
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.487

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$