5323714
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.5179   -0.2512    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    0.2808    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -1.6327    0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    0.4961    0.1365 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5494    2.0139    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.5435   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    0.5528    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    0.8143    0.1697 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2403    1.5922   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    1.1483   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.5513    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -0.8046   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.6075   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -1.9259   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -0.1591   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -1.5095   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.6099   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    2.5632   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.6724    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    1.2831   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.5114   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.9230   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -2.1231   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5323714

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.28
11 0.78
12 0.05
13 0.47
14 -0.15
15 0.22
16 -0.15
2 -0.28
21 0.06
22 0.15
23 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.3
7 -0.51
8 0.96
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 acceptor
5 1 6 9 10 11 rings
5 2 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00513BC200000006

>  <PUBCHEM_MMFF94_ENERGY>
41.1058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261388919660280709
10608611 8 18409448042448020405
11132069 177 18040437681054229373
11471102 20 18271806787742929334
11615757 297 17561085821295862473
13081056 2 18411420591956761061
13214271 11 18409165536858519943
14415576 193 18411421700353683652
15196674 1 18410575054988879879
15219456 202 18410295787366903023
15375358 24 18408323272291773267
17834072 33 18130782378455656583
18186145 218 18271537398419210578
200 152 17846212242147804247
20279233 1 18335708225784761883
20528008 55 18408885110001580823
20645477 56 18260268512900558469
20645477 70 18059295344621110814
22854114 59 18411983563363776769
23402539 116 18113329834160767262
23402655 69 18131068203706710788
23557571 272 17894347744098607821
23559900 14 18267582416566320074
3545911 37 18409733949725439997
4214541 1 18409167675715225345
449060 50 18411140229687686485
5104073 3 18335143038374750907
69090 78 18410009906307797055
7364860 26 18269275669105750542
77779 3 18412265000018221135
9709674 26 18410580552594965839

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.98
9.94
1.79
0.66
0.77
0.02
0.02
3.46
-0.46
-0.67
-0.01
0.14
-0.05
0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.644

>  <PUBCHEM_SHAPE_VOLUME>
159.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
