15546
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.4647   -1.9216   -0.0820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -2.0677    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.2130    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    1.5025    0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.1144   -0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.1243    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -0.8856    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.0883   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.0756    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.5732   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.6795   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.7008    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.0036   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -0.0089    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -0.0450   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    0.1256   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    0.1028    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    2.7463    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.0245   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.0469    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.1108   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    0.4413   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346    2.1052   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15546

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.14
10 0.15
11 0.11
12 0.38
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.06
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.4
3 -0.11
4 -0.51
5 -0.9
6 0.12
7 0.62
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 7 10 11 12 rings
6 6 8 9 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00003CBA00000003

>  <PUBCHEM_MMFF94_ENERGY>
64.8403

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412545401210909697
11578080 2 12678042377686244314
12236239 1 17748828501449338392
12932764 1 17676482856613156876
13296908 3 17917995000769525286
13538477 17 18113056055955244650
13581323 91 18409725179713483850
14144814 61 18186519908285410152
14993402 34 18040718064819206980
15219456 202 17632574976623219632
15669948 3 18335984263348661174
15775835 57 17822015289396745740
16752209 62 18335129938651073059
16945 1 18411138000715931625
18175812 5 17775001306016963380
18186145 218 17846786178147475514
19026448 4 17489869353574133074
19026448 5 17458062676910861646
19049666 15 17702674228772333758
19141452 34 17560522936442853175
19422 9 17749108911052756714
200 152 16370999719805614520
20201158 50 17560804312170435798
20279233 1 17775847904311096030
20510252 161 18272090521487413641
20645476 183 17822300105805401439
20871999 31 18338524139239871766
23402539 116 18411975867093632060
23557571 272 18202286943397606510
23559900 14 18272092665372277046
2748010 2 18267574900800637993
4175511 318 17967807220141792373
43471831 8 18334852784142709875
474 4 16952545834311777540
57812782 119 17632574942089388380
69090 78 17489860536185583903
7364860 26 18055351327740403774
77492 1 17676488345712969912
8272917 22 16588863443565944377

>  <PUBCHEM_SHAPE_MULTIPOLES>
289.75
7.44
1.61
1.01
1.13
0.28
0.03
0.28
0.18
-2.06
-0.02
1.14
0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.867

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
