9414
 OpenBabel05082101303D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.2384    0.4094    1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -0.9866    0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.1794   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    0.5272   -0.9400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.0297    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.2437    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -1.1554    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.3914    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -1.0077    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.2656    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    2.4676    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -2.5325   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.1913   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.3362    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -0.1021    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.2159   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    2.3788    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -1.8834    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    2.4807    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    3.3831    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    2.5175   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -3.3004    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.7231    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -2.6700   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    0.2025   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    0.4238   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -1.2128   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348   -0.9425    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -0.8316    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    0.6404    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.2834   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    0.1907   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -0.7467   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    1.0080   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  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
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9414

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
7
13
5
3
10
12
11
9
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 0.14
12 0.14
13 0.37
14 0.37
15 0.78
16 0.3
17 0.15
18 0.15
2 -0.57
3 -0.84
31 0.37
4 -0.73
5 0.1
6 -0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 4 donor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000024C600000004

>  <PUBCHEM_MMFF94_ENERGY>
73.7103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18124301723313679282
10465860 71 18340779233610107500
11127187 94 18339366373752786271
11206711 2 18339913840660406637
11543360 7 16515682277546240987
11769659 78 15267337452925451469
12032990 46 18339356478638603787
12186901 62 18341060613965824709
13140716 1 18195236943802526739
13380535 21 18053950554548281473
13538477 17 18186792621550209138
14115302 16 18261104188760768866
14289901 80 15646769002971046697
14911166 2 18339066168787382631
15375462 175 18411971451719636795
15848702 151 16917348147465130933
16752209 62 18338782430283850737
16945 1 18339067268214556129
18186145 218 18410291457913242149
19422 9 17967818206404319800
20510252 161 18201149975402708585
20645476 183 17530956990671104930
20871999 31 18192157211533081390
21501502 16 18050273783322253155
22802520 49 18129380569343297178
2334 1 17834101327504671043
23402539 116 18271793606034571796
23493267 7 17531514396417423761
23526113 38 17561079228938074034
23557571 272 18053669350196370568
23559900 14 18341327894898334080
23598291 2 17750241296813682336
2748010 2 18124302823125578057
53812653 8 18335143072507700169
81228 2 17846232011718978616

>  <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7
1.91
1.36
3.52
0.03
-0.8
-0.56
-2.36
-1.28
0.2
0.7
0.04
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.869

>  <PUBCHEM_SHAPE_VOLUME>
179.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
