5569
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
    4.5596   -0.8922    0.9162 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.1601    0.2166 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -0.4733   -1.2175 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    3.4800    0.6676 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3491   -3.4136   -0.6888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.4919    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -2.3321   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.0845   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.4589    0.4660 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.3599   -0.4824 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4204   -0.1349    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    0.3612   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.0502   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -1.3780    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.1163   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    1.2177    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.1519   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -0.0179   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    1.1840    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -1.1858   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.6799    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    1.4687   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.0542   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    0.7341    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.2756    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.5666   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.9644   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -2.2814    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.4013    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    2.0542   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805    0.5472   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    2.0826    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.1068   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.7725    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -0.8807    2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -2.6170    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    2.1056   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.5653   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    2.0087   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5569

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.91
11 0.37
12 0.37
13 0.1
16 0.13
17 0.13
18 -0.14
19 -0.15
2 -0.34
20 -0.15
23 1.16
3 -0.34
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 21 hydrophobe
1 22 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 13 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
000015C100000002

>  <PUBCHEM_MMFF94_ENERGY>
103.8256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17701514265448726031
10906281 52 18267308634097654013
10967382 1 18341610361257992428
11578080 2 13554532666335266735
12553582 1 18271814548870184940
12633257 1 18193585421914742651
12714826 92 18113908199010250747
12969540 114 18339342115835443132
13140716 1 18198906010110192994
13464514 151 18119236282361931525
13544592 271 18410008793620753259
13583140 156 17821440279386030528
13911987 19 18411982476879729780
14787075 74 17897459495444547098
14790565 3 18270419246792372912
15309172 13 18342744017728455402
16752209 62 18269829822939373008
16945 1 18343021077816038502
18219364 16 18412828010169834323
19591789 44 18270414801717024814
20028762 73 17772483519312199791
20261772 1 18270413796441541794
20510252 161 18130230367916086488
21029758 27 18263658401194972888
22182313 1 18339094687228329743
2334 1 17981883352710411310
23402539 116 18201421572344502044
23493267 7 17894905200952225137
23557571 272 17822303357406660335
23558518 356 17618781358176149625
23559900 14 18042681711546831018
25 1 18264473006689304605
266924 87 18053375509761343364
2748010 2 18339072808691056929
350125 39 18194966464226793479
45790113 53 18265055919413243081
465052 167 17971775486413796211
70251023 43 17555734301052317039
9709674 26 18124878945585680966

>  <PUBCHEM_SHAPE_MULTIPOLES>
413.09
7.95
3.05
1.49
3.97
0.12
0.05
0.04
-0.4
-1.23
0.2
-2.14
-0.14
2.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
859.976

>  <PUBCHEM_SHAPE_VOLUME>
236.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
