9817550
  -OEChem-09052306113D

 33 36  0     0  0  0  0  0  0999 V2000
   -0.9996    2.9428   -0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.6391    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    1.6163    0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.8133    0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9993   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -0.2704    0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.4766   -0.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.4958    1.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.1287   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.7359    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -0.0434   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.1101   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.5192    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    2.5350   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.1920   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -2.5084   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    3.4696    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    2.9630    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -3.2747    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.2473   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.3916   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.4102    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    1.3729    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.9489   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    4.5351    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.5963    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.3540    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.1827   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -1.6193   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.0419   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -0.4445   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.6005    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -0.4500    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9817550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.07
11 -0.05
12 -0.2
13 0.51
14 0.64
15 0.36
16 -0.11
17 -0.14
18 -0.05
19 0.02
2 0.29
20 -0.15
21 0.16
22 0.72
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.58
30 0.4
31 0.15
32 0.4
33 0.4
4 -0.62
5 -0.85
6 -0.62
7 -0.62
8 -0.9
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 acceptor
1 8 donor
4 2 4 5 13 cation
4 6 7 8 22 cation
5 2 9 10 11 12 rings
6 2 4 12 13 16 19 rings
6 3 9 10 14 17 18 rings
6 6 7 15 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0095CDCE00000001

> <PUBCHEM_MMFF94_ENERGY>
70.7877

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.097

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17829631773946445117
10411042 1 18195241118521930486
10693767 8 18131062766784971910
10967382 1 18410851105469212588
1100329 8 18338509859143960530
11640471 11 17631471092972093737
11725454 13 16811181559660981967
12035758 1 18336542828593920642
12236239 1 17704069608044578343
12553582 1 18340206280572702902
12788726 201 17399224262250334355
13009979 54 17704072897820929799
13134695 92 18337101272483323238
13140716 1 18265608965351707498
138480 1 18411133606801006964
13911987 19 18334017190134557958
14787075 74 18041290927916460554
14790565 3 18265911322338871236
14844126 61 17472959723754438875
15042514 8 17474106501517632826
15309172 13 18121216743089557373
16087824 20 17619063928924363725
16945 1 18411130325540782494
17357779 13 18263351517096592629
1813 80 18058463005934593694
18219364 16 18118960532439385221
18785283 64 18189627209507381664
19049666 15 18041549257487986237
19591789 44 17976826711482105830
20645477 70 18263064639541620799
20739085 24 18335718151243608728
21041028 32 18266747887034628969
22112679 90 17418370311822910453
22182313 1 18266157497184519788
2255824 54 18342175600350088734
2334 1 17977940512629722838
23419403 2 17391026492885450134
23598291 2 17988356070194079231
238 59 17614793725944393877
2748010 2 18121222240837483422
3091708 16 9215157048871309728
34934 24 18050566240177086993
350125 39 17255966096043541121
352729 6 16969411405914383326
458136 41 18191598651014897188
474 4 18269833292988066201
54173680 148 17618221707037114886
633830 44 17985845940856236853
7364860 26 18411132575781677900
77492 1 17703790362108181215
81228 2 17617359698194290776
8272917 22 18412545440213625845
84936 182 17987230225895471297
9709674 26 17333924258287652574
9981440 41 15617476084577401008

> <PUBCHEM_SHAPE_MULTIPOLES>
412.01
6.7
3.86
1.04
5.35
1.2
-0.05
-1.76
-0.83
-4.37
-0.14
1.54
-0.1
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.003

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
