3295
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.7084    0.3252    0.1415 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    1.3444   -0.3813 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.1571   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -0.6736    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.7490    0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -1.1162    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.0353   -1.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    0.3057   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.9767    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.0349    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.6044   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.4210   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -1.9945    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -1.7042    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    1.1665   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    1.4779    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    1.6091   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.0005    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.4934    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    1.1639   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.9088   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    0.6946   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -0.9408   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    2.3860    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.6540    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    0.6606    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3295

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.5
10 0.32
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.08
22 0.42
23 0.42
3 -0.36
4 -0.65
5 -0.65
6 -0.57
7 -0.98
8 0.04
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
00000CDF00000006

>  <PUBCHEM_MMFF94_ENERGY>
36.621

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18263081020072328837
10980938 120 18408605825141673470
11132069 177 18260547848350299628
11401426 45 18334008406741327101
11471102 20 18335419036888415334
11543360 7 16630524059285384020
12236239 1 17989488511742152167
12346645 44 18412829066330706595
13214271 11 18260831514208841127
13380535 76 18333734623792924850
13583140 156 16515958267786612449
13675066 3 18260554432524744755
13760787 19 15267349504804046719
14144814 61 18335707096308362507
14897335 6 18409728469426512462
15196674 1 18335988579695724563
15239154 128 17988926660514791073
15375358 24 18113054934947668363
15536298 74 18339646646365331814
16945 1 18261116265818304758
17834072 33 17561078133299251261
17846911 113 18335978744479138096
18186145 218 17823144432162282199
19026448 5 16845294921161075119
200 152 18413384346374617519
20279233 1 17167864141134357623
204376 136 18336266837926514406
20645477 70 18337950069885737607
21452121 103 18341605989445567538
22854114 59 18409167714306783440
23402539 116 18202561761169915828
23402655 69 18340762646715351389
23559900 14 17968663722578365850
2748010 2 18263380190620539854
34934 24 18335413578180245231
4047638 21 18060142055032408784
4072396 5 17895456077689130832
42 15 13190334660708328084
449060 50 18410579499894740468
449060 62 18409171000257315358
474 4 18200305662616512024
4990 188 17917720076045176878
5104073 3 18335425608420351091
53812653 166 18412262865598790712
6333272 397 18336267933312226784
633830 44 18270966739083752983
69090 78 18273212019221667238
7364860 26 18268993090507054574

>  <PUBCHEM_SHAPE_MULTIPOLES>
309.4
9
1.78
0.93
2
0.28
0.03
-3.23
0.57
-0.73
0.26
0.2
-0.14
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.766

>  <PUBCHEM_SHAPE_VOLUME>
181.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
