6131
  -OEChem-06042102323D

 35 36  0     1  0  0  0  0  0999 V2000
    3.7758   -1.4347   -0.0428 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.9713   -1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    3.8624   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    2.8996    1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.2450   -0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    1.0267   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -2.1535    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.6389    0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -2.3475   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.0620   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -1.1986   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -3.4781    0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.7017    0.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5447    1.9970    0.7996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    1.6781   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8860    1.2808   -0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2590    0.6610    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.0992   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.0127   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.2734    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -2.2845    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    3.0156    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.2910    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.1473   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    1.9239   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.1096    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.1799    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    3.5915   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    2.3864    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -1.0555    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.1834    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -4.3376    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -3.5322    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -2.9622    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -1.1377    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6131

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.47
11 -0.66
12 -0.85
13 0.28
14 0.28
15 0.28
16 0.58
17 0.28
18 -0.04
19 0.84
2 -0.56
20 -0.14
21 0.49
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.4
33 0.4
34 0.5
35 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 13 14 15 16 rings
6 10 11 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000017F300000001

> <PUBCHEM_MMFF94_ENERGY>
25.3121

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.144

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410859824400659681
12506688 2 18338796822682199872
12553582 1 18339376200885645318
13140716 1 18341335582283028457
13533116 47 17980485886697088787
138480 1 15095925338238478176
14081887 123 18267001913582434634
14790565 3 17834394519126570689
14863182 85 16964080960731993423
14866123 147 17981613658586608547
15352361 1 18410572907431710158
15403338 16 13924719002422292970
15422964 175 18341323487602557052
16752209 62 18119800314124702916
16945 1 18263920115301708173
17804303 29 18335703866566848079
19049666 15 18194678400812747473
19591789 44 17187295560438390335
20291156 8 18409167722907423426
20510252 161 18126559021070384864
20600515 1 18271817782479918780
20645477 70 17903344154764882847
21279426 13 18335973247522652727
23184049 29 18411136931216126132
23557571 272 18340761577305820674
23559900 14 18412818110471053936
238078 22 18409739434894503870
314173 41 18408888455549086766
58807428 26 17622177766922178657
7364860 26 18051412073845780088
81228 2 18056776333464447276
9709674 26 18046061833296610803

> <PUBCHEM_SHAPE_MULTIPOLES>
374.12
7.31
4.2
0.92
3.63
1.1
0.04
-7.24
0
-0.64
0.57
0.37
0.11
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.939

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
