21140023
  -OEChem-05082402513D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.3073    1.2198   -2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -1.2698    1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    2.5252   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.6601    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    2.1977    1.8322 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4596    0.2710   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -0.9564    1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    1.7659    0.5720 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4099   -0.2742   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -0.0042   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.2112   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    0.4903    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -1.5309   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.5603   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.7992    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.0019    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -2.0232   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -1.2588    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -0.4627    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.7781   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.1400   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.5768    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -3.0015   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    0.6385   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -1.4940    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.6415    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    3.2884    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21140023

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.03
11 -0.18
12 -0.03
13 -0.15
14 0.62
15 0.62
16 -0.15
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.37
26 0.15
27 0.4
3 -0.54
4 -0.57
5 -0.63
6 -0.49
7 -0.49
8 0.81
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_CONFORMER_ID>
0142923700000001

> <PUBCHEM_MMFF94_ENERGY>
66.9547

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.926

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18343579638233716716
11582403 64 16605393621542756180
11640471 11 16629961160898184472
12236239 1 16487253262133550982
12403814 3 16845292701211434115
12716301 132 17531230726206223661
13009979 54 15141781939554231048
13134695 92 18201708519210027508
13538477 17 15554445193250662791
13581323 91 17240201032120659286
15219456 202 18335136505502581196
15375462 175 16732985331785552579
15375462 478 17632305531612502489
15653759 3 18187363224813383860
15775835 57 15985106314254386074
16752209 62 16298378081141105683
16945 1 17988636398409142732
17357990 137 16486986127667532628
17804303 29 17822015298092097335
17980427 23 15338818873101046400
1813 80 17058670477633762270
19049666 15 18190171295948549804
19422 9 15140961712527405406
19765921 60 16628552755253947080
20510252 161 17822014194217041109
20645476 183 16558755654328263527
21041028 32 18059583425352390160
21120745 212 15671545776196970852
21639500 275 18059844112734503212
23175994 123 18339927000592825286
23526113 38 18190443975122310814
23559900 14 17748828522602350622
2748010 2 18187914084465626261
31174 14 18340774831062796609
3286 77 18411710884902165947
474 4 17488166274809114352
6049 1 18333729104801991885
7364860 26 17532673414421564300
7615 1 16630228290742096733
77492 1 16630517436551328294
81228 2 17766288570221169948

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
6.87
1.94
1.55
3.23
0.96
0.2
-1.96
-1.48
-1.71
-0.31
0.87
0.26
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.466

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$