6753
 OpenBabel05082101303D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -2.0006   -1.3570    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -3.1940    0.1136 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5918   -3.3164    0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    2.9754   -0.1390 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7531    1.1651   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -2.6585    0.1405 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6349    1.7300   -0.1004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2704    1.4637    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.7528    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.3061   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    2.3851    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    0.4852    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -0.6138    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.5462    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.2367    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -0.4681    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.9233   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.1353   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -1.7531   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    2.7659   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    3.1215   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    1.6882   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    3.1765    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    2.8852    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.8141    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.1097    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.0996   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.1880    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    2.6269   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -1.8133    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.6597   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -0.6802    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366   -2.6752   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.0089   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -1.9875   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6753

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
13 0.08
14 -0.15
15 0.13
16 -0.14
17 0.13
18 0.14
19 0.28
2 -0.52
29 0.15
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
4 8 10 11 12 hydrophobe
6 9 13 14 15 16 17 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001A6100000002

>  <PUBCHEM_MMFF94_ENERGY>
141.6119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.863

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257371839414658315
10967382 1 18266178335864153776
11578080 2 15896941708056623369
12553582 1 17329996789567472251
13140716 1 18410856516954030072
14178342 30 18197202668497405642
14614273 12 18334007307240534717
14790565 3 17905060492706127905
15042514 8 17976260454420126314
15309172 13 18337401512304239657
16945 1 18122062000879237464
18186145 218 18269844129190917764
193761 8 18410573959429444947
19591789 44 18410022017577404074
20510252 161 18126570247698405720
20671657 1 18268718199150283964
21029758 11 17260746772727633831
21501502 16 18411979173933613020
21524375 3 18333454252728031584
2334 1 18410292549024767896
23402539 116 18053655064634140302
23419403 2 13998963563747801251
23557571 272 17475534136258183684
23559900 14 18060126657796550048
238 59 17249731418775096149
2748010 2 18409453582987467700
34934 24 17686893921583978131
350125 39 18410299103002443425
352729 6 18265898153788747722
353137 74 18265041621261301909
54173680 148 17760932135832891306
589210 1 18411134697680320231
7364860 26 18266742368086049698
7832392 63 18196934366248811686
81228 2 17905050605089629720
9709674 26 18198913702501991732

>  <PUBCHEM_SHAPE_MULTIPOLES>
351.7
5
3.76
0.84
0.1
1.16
-0.02
-1.94
-0.14
-1.33
-0.09
0.66
-0.21
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
748.135

>  <PUBCHEM_SHAPE_VOLUME>
197.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
