6082
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -1.9580    1.4263   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.6793    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -2.4509   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.7223    0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    0.5247    0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4615   -0.7810   -0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1516    0.3164    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.5485   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    1.4066    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -0.9771   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.1861   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.1973    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.0990   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    3.7307    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -3.5164   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.0180    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -1.2348   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    0.1182   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.4895   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.0924    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -1.8182   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -2.5716    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -1.3218    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.9916    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.9713   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -0.2570   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    3.7806   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.6634    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    4.6718    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -4.4504   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.4825   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -3.5570    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 17  1  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6082

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
35
7
27
23
42
33
43
20
8
17
26
32
44
22
45
31
34
25
10
41
30
5
39
12
18
29
14
36
37
21
16
9
40
6
19
15
28
13
1
3
24
11
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.28
15 0.28
2 -0.36
21 0.15
22 0.36
23 0.36
24 0.15
25 0.4
26 0.15
3 -0.36
4 -0.99
5 0.42
6 0.27
7 -0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000017C200000023

>  <PUBCHEM_MMFF94_ENERGY>
64.9711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267302229884223228
10967382 1 18410856576835723366
11471102 20 18411133684236687613
116883 192 17765713525228230831
12553582 1 18195255416204080826
13140716 1 18049161360785577555
13380536 305 18196096761874549332
13897977 150 18192991741264238355
14178342 30 18343294877396073945
1420 336 17544758923885040659
14251717 144 18268423710713031311
14648413 74 18336263552287258041
15001771 113 18121788227010795748
15490181 7 17688877853151217706
16945 1 18338799025873835081
17990270 104 18410290302677776867
193761 8 17979074886459431224
19591789 44 17832997417967540260
20201158 50 18408322198486788771
20588541 1 18334297595268298059
20645477 70 18264198275012039735
21160774 45 16969133225230518119
21501502 16 18337957783667456773
2255824 54 18340488992473088293
2334 1 18337953385452264007
23530152 11 17906737255799868574
23559900 14 16613630824063084158
257057 1 18124023542518764658
2748010 2 18411976958078596004
3060560 45 18268429203590918910
495365 180 18126268973534182161
54173680 148 17618786860044930498
7364860 26 18339361971548282281
81228 2 17834105347488818320
8809292 202 18047474422038307202

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.1
4.33
3.91
0.71
4.2
1.19
0
-0.83
0.17
-2.87
-0.13
0.2
-0.04
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.067

>  <PUBCHEM_SHAPE_VOLUME>
166.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
