3647
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1067    0.9831    0.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.6794    0.0990 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -2.7618   -0.0561 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.0048   -1.0735 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -1.0731    1.0998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    1.2353    1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    2.0415   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.9024    0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    0.9141    0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -2.0364   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.3134   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.0794   -1.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.2508    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.1447   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    0.5853    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.7942    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.1148    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.6135    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.6465   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.3978   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    2.1889    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -2.3621   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -1.5525    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7246   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -3.0294   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -0.3563   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.7276   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.8997   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3647

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
10 -0.87
11 -0.91
12 -0.98
13 -0.01
14 0.1
15 -0.01
16 -0.14
17 -0.15
18 0.72
19 -0.15
2 1.45
20 1.16
21 0.15
24 0.15
25 0.4
26 0.42
27 0.42
28 0.42
3 -0.34
4 -0.34
5 -0.34
6 -0.65
7 -0.65
8 -0.65
9 -0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 cation
1 10 donor
1 11 donor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 10 11 13 14 18 rings
6 13 14 15 16 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
00000E3F00000002

>  <PUBCHEM_MMFF94_ENERGY>
37.2359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410287025812843813
10967382 1 18339358690214217747
10980938 120 18409731772382794680
11132069 177 18266733593536663187
12403259 226 18336539422368492629
12553582 1 18124601881477261530
13140716 1 18411419488334704643
13380535 21 18338247049572566961
14144814 61 18410572873018847611
14223421 5 18338236093263871795
15196674 1 18411697686045665754
15219456 202 18411978083191332855
15375462 6 18337390551658008781
15442244 35 18340769230414958211
15536298 74 18343584057544171482
16945 1 18267585702105115947
17492 89 18411696608389663415
18186145 218 18342460292262403269
19591789 44 17329434355147068587
200 152 17988910181579474335
20510252 161 17694507344011405841
20559304 39 18340766035149096616
20600515 1 18053090732281374914
20645477 70 18341608244071750615
20671657 1 18341335564918744064
21267235 1 18411707594551535515
21501502 16 18410858784707188011
21524375 3 18192993944540432120
221490 88 18409736170202848770
2255824 54 18187368739989384698
2334 1 18338799021621098291
23366157 5 18040997358485306898
23402539 116 17982438305155588046
23463225 33 18408599283748083241
23558518 356 18261110798768107147
23559900 14 18340760468650175162
2748010 2 18411136961001367839
3071541 158 18263363599071789036
312423 11 18341060682985916615
335352 9 18122905330851107239
350125 39 18410298029587575977
474 4 17750798942076519308
5104073 3 18411697677540251531
58051976 378 18268143339104864525
7364860 26 18342175600576694998
74978 22 18412545379688581011
7832392 63 18341896242617986744
81228 2 17691414005759632122
9709674 26 18411136978292545879

>  <PUBCHEM_SHAPE_MULTIPOLES>
359.05
6.8
2.8
0.94
2.71
0.13
0.05
0.2
0.11
-1.03
0.07
-0.21
0.37
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
751.826

>  <PUBCHEM_SHAPE_VOLUME>
204.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
