17190
  -OEChem-10091911163D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.0001   -2.6715   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.6714    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -2.8077    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -2.8077   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    2.8079   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.8080    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.6982   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.6981   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.6982   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4475   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4474   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.3965    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.3964   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    1.3964   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.3965    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -0.6967    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.6967    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.6967    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    0.6968    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.2234    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.2234    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    1.2235    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2237    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -3.3783    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -3.2570    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -3.2572    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -3.3781   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    3.3783   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    3.2570   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    3.2575    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    3.3781    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17190

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.09
11 0.4
12 0.4
13 0.1
14 0.1
15 0.1
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.9
30 0.4
31 0.4
32 0.4
4 -0.9
5 -0.9
6 -0.9
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
6 7 8 9 10 11 12 rings
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 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>
48

> <PUBCHEM_CONFORMER_ID>
0000432600000001

> <PUBCHEM_MMFF94_ENERGY>
115.0947

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.014

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15744725194754905705
10608611 8 18410572889934985537
10616163 171 18411703226543142503
10863032 1 18412262835011721577
10967382 1 18338516339595047142
1100329 8 16393243587280665865
11132069 177 18411131459063852720
11578080 2 17202184404225819443
13140716 1 18410575041713406377
14178342 30 18338783572877040080
14223421 5 18410575127612751879
14790565 3 17399817371886711701
15196674 1 18410575084663078912
15442244 35 18266739082573432714
15536298 74 18343019991136500098
16945 1 18410575088958046214
17492 89 18410292510328793251
18186145 218 18200883889404179320
19591789 44 18410858762958350214
20510252 161 18198627833167407145
20905425 154 18341899627105028638
21267235 1 18410583885051477667
21501502 16 18410575088963320964
221490 88 18337117864253256258
2334 1 18410855494487900167
23366157 5 18113618989261520662
23402539 116 18342166804336187894
23463225 33 18409449163297230580
23559900 14 18341608205643462704
238 59 16888316419154962541
2748010 2 18410855464423129207
335352 9 17978510823613530549
34934 24 18410847763547007722
350125 39 18410016537093717329
5104073 3 18410856598294496216
58051976 378 18412823616228347660
7097593 13 17898272927801383858
7364860 26 18413107264727366272
7832392 63 18339642231138776018
8809292 202 18334016128839564587
9709674 26 18412548703782661462

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
6.32
3.3
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.368

> <PUBCHEM_SHAPE_VOLUME>
195

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$