5317271
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.8926   -2.1457   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    2.3493   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -1.2541    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.5945   -1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.1404    1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    0.1137   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2473   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.0152   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    0.5945   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.1563   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -1.7070    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.5556    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.8054    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.2622    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -0.5013    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -2.7247   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    3.1947   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -0.2785    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.1388   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.2311   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7674    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.2479    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -0.4401    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -0.0647    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.5445    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -3.3577   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.9533   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -3.3492   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    3.1872    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    2.9683   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    4.2180   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.4346    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -0.8130    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.2148   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5317271

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
26
3
30
20
9
28
17
13
16
23
31
19
10
4
32
12
14
5
29
6
33
22
8
25
18
24
27
21
7
11
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.12
11 -0.15
12 -0.15
13 0.08
14 0.45
15 0.06
16 0.28
17 0.28
18 0.28
2 -0.36
21 0.15
22 0.15
3 -0.36
4 -0.57
5 -0.57
6 0.09
7 0.08
8 0.08
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
005122970000001A

>  <PUBCHEM_MMFF94_ENERGY>
86.1097

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18042127716346565865
11132069 177 18342460365445866763
11680986 33 18122345666468532919
11796584 16 16226044526906862451
12423570 1 11451453696812445455
12892183 10 18262501625374667554
13140716 1 18265617773939072443
13172582 1 18266461082088029975
14178342 30 18118123576056512780
14420673 8 17686605859024696178
15375462 478 18186797006505979282
16945 1 18408609162199361463
17804303 29 18411136909962926674
18380122 1 18341897350819899295
19049666 15 17984142565432012076
193761 8 18048049479952454885
20388701 513 18335986385162563145
20510252 161 18412829070726368616
20511035 2 18052542066903942117
20871998 184 18411130329593059356
21452121 103 18200316503145316875
22112679 90 18123745623885751686
22182313 1 18265618667555981879
2334 1 17906744952724089477
23402539 116 18411408536553403303
23463225 33 18260835954909561071
23559900 14 18266470801635899142
24859131 72 18335975394183146770
2748010 2 18120944897392322159
34934 24 17974016346776726284
394222 165 17462868783980990676
4072396 5 18408600375239664115
4340502 62 16128662976652253663
465052 167 17968105269197137003
4663303 62 17772470088858995230
7364860 26 17916878897694232230
81228 2 18189918426008223713
84936 31 17059499513100421758
90316 7 18334010622870845617

>  <PUBCHEM_SHAPE_MULTIPOLES>
341.08
6.51
2.76
1.32
0.11
0.66
0.01
-0.43
-4.04
1.01
1.06
-1.04
-0.1
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
704.405

>  <PUBCHEM_SHAPE_VOLUME>
196.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
