4754
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.0809   -0.7465   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.4238   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3457    0.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    0.0711    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -0.4783   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.0239   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.1564    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.7492   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.4311    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.3618   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    1.0486    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    0.0941   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.5416    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.9809   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.9063    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    1.5128   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.3889    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -0.0565   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.0360   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.8518    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.6263    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    0.3207    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.7494    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    0.0600    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.2651   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    1.6276    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4754

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
8
1
4
5
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.28
12 0.57
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
20 0.37
3 -0.55
4 0.12
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000129200000008

>  <PUBCHEM_MMFF94_ENERGY>
61.9171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113340799475914036
11062470 55 18202285796767978013
11132069 177 18333730242915389082
11401426 45 18408037420542830517
11543360 7 16988561337842034940
124424 183 15864065485773056605
13380535 76 18259988184247774730
13760787 19 16415479346073779343
14943859 89 15719391758749038889
14993402 34 18131350812596959775
16945 1 18040726852522637414
17834072 33 17561356310194804629
17834076 25 18408609166763399364
17846911 113 18333728031318559112
18186145 218 18408604751315317214
19026448 5 17131838637885811362
20528008 55 18410855486393896296
20645477 70 18269839726733466519
20871999 31 17203034266916746637
21293036 1 18260269646254803999
22485316 2 17132112429250373735
23402539 116 18272928323667626164
23402655 69 18262511503905001541
23559900 14 18335710459906143294
2748010 2 17972899208586946602
366044 4 18260551138490713162
4047638 21 18272374174323610554
4072396 5 17749373850320832440
42 15 13190336859583923153
449060 62 18335425651517742194
53812653 166 18334575767488991952
69090 78 18343862238349693958

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
7.95
1.2
0.93
2.75
0.23
-0.04
-1.99
0.15
-0.49
0.13
0.09
-0.03
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.161

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
