6669
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.2102    2.9653    1.0994 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2411   -2.9655   -1.0943 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2394    2.9609   -1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -2.9675    1.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -0.0052   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    2.4410   -0.0010 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9258   -2.4445   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4477   -0.0007    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -0.0018    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    1.2060   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.2100   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.7266   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    0.7289    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.4137    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    1.2055   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -1.2104   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.0027   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    2.5003   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -2.5058   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.0035   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -0.0032    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    0.2972   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    1.7796   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.6313   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    0.3013    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    0.6336    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927    1.7820    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -1.2285    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -1.9572   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -1.9555    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    3.2153   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    2.9382    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.4023   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -2.9551    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -3.2113   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -2.4075   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -0.9012    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.0024    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    0.8941    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  4   1  -1   2  -1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6669

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 0.13
11 0.13
15 -0.14
16 -0.14
17 0.09
18 0.14
19 0.14
2 -0.52
20 0.42
21 0.06
3 -0.52
4 -0.52
5 -0.57
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 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 8 12 13 14 hydrophobe
6 9 10 11 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001A0D00000002

>  <PUBCHEM_MMFF94_ENERGY>
135.2762

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.836

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517443391079734
11132069 177 18342454846286076552
11578080 2 17388785808352825012
12382932 28 18411982485395726458
12403814 3 17603863420601778077
12553582 1 18409735070938737992
13027679 85 18267588086012529253
13140716 1 18266741466385576000
13172582 1 18410295834553319809
13221675 6 18410013238848769922
13538477 17 18187081784871644778
13583140 156 16950278520627656616
14178342 30 18125154931710602504
14223421 5 18339359660998120032
14614273 12 18044934567532145989
14790565 3 18266764452940800340
15042514 8 18409450314454662730
15309172 13 18339085890997598673
16752209 62 18263349326816407852
16945 1 18410856551318951788
193761 8 17834114143481431639
19591789 44 18338243785313376783
20028762 73 18057612173336015615
20510252 161 18343298133171506504
20739085 24 17905918897068824552
21160774 45 18408886226445080181
21501502 16 18050848011580283614
22182313 1 18122345679453557660
23184049 29 18122340444009905346
2334 1 17978228588738850920
23402539 116 18200864167083408311
23419403 2 15956315396312473787
23493267 7 17530680983425021761
23558518 356 18120659032727250962
23559900 14 18343027714247477372
238 59 16599251466248512197
2748010 2 18123468547113521604
335352 9 18410575054867392100
352729 6 18410577318383812950
589210 1 17689720079015870027
7364860 26 17477207596743820648
81228 2 18410578400694316786
8809292 202 18334859471480122882

>  <PUBCHEM_SHAPE_MULTIPOLES>
392.86
5.44
3.5
1.06
3.34
0.13
-0.06
0.04
-0.28
-1.22
0.04
-0.2
-0.12
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
833.297

>  <PUBCHEM_SHAPE_VOLUME>
222.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
