5430
 OpenBabel05082101303D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.4420    0.0221   -0.7945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.1014   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.1207   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    0.0007    1.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.7089   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.6822   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.0264   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.0080   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.4291   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.4146   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    0.6842   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -0.7124   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.0014   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.0167    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    2.0561   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    2.5130   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -2.4998   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649    1.2029   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -1.2639   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.0027   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.0261    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5430

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.11
14 0.23
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
3 -0.57
4 -0.57
5 -0.15
6 0.23
7 0.19
8 0.23
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000153600000002

>  <PUBCHEM_MMFF94_ENERGY>
22.9255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411699876721664237
11471102 20 16128656353944135864
12032990 46 18273501190637158831
12236239 1 17748827419259868220
12932764 1 17632852023330542070
13296908 3 17846781814571446494
13760787 19 17603304864579482339
13760787 5 17313103050983042247
14144814 61 18187081754179067840
14993402 34 17967535687565835919
15219456 202 17775289335092564878
15669948 3 18336262430979170143
16945 1 18410857663984422367
17804303 29 18341333374611945841
18175812 5 17775847930033518084
18186145 218 17489873717282030898
19026448 4 17346880052520152942
19026448 5 17240201032020204993
19422 9 17821728338352524538
1986462 14 18343305855253334823
200 152 16008744727672128403
20279233 1 17775568636968804494
20510252 161 18201440246672732345
20645477 56 18340772542325594017
20645477 70 16486697965811572420
23048698 100 16950564380813137332
23402539 116 18341604919281247133
23463225 33 18187078412779121994
23557571 272 18201450154982910069
23559900 14 18272375235528770414
42 15 18334570210049451602
43471831 8 18334853875085476067
474 4 16879925281704106956
573450 72 18187917361541341426
69090 78 17346593097212912207
7364860 26 18126845984757362974
77492 1 17676206875004787838

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.02
8.57
1.19
0.89
3.38
0
0
0.08
-0.25
-1.22
-0.01
0.97
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.674

>  <PUBCHEM_SHAPE_VOLUME>
152.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
