25161477
  -OEChem-05042423443D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.3773   -2.2049   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970    1.4353    0.9336 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2318   -0.6322    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.9931    0.8516 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.2321    2.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.3086   -0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    0.3902    0.4914 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.7600    1.1435 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1214   -2.9800    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.4369    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    0.3135   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.1430   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -0.8118   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.4638    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.3354    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.7866   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.6792   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3638    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891    1.4889    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    0.0636    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    1.4078   -1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    0.5996   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -2.0291   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.7001    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    2.3181   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -0.5380   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3624    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.0711    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -1.6760   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    2.3084   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    2.4019    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    1.8248   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.4090   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -2.8480    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -3.8427   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
25161477

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.51
11 0.1
12 -0.14
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.52
20 0.13
21 -0.15
22 -0.15
23 0.54
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.52
5 -0.52
6 -0.87
7 0.91
8 0.91
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
1 6 donor
1 9 donor
6 11 13 14 16 18 19 rings
6 12 15 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
017FEF0500000001

> <PUBCHEM_MMFF94_ENERGY>
86.1664

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.06

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15482129236008931924
11646440 116 17275114946261459561
12236239 1 18260833704420895257
12553582 1 17822837720490269634
12592029 89 18410018706431919291
12633257 1 18343020012416456948
12788726 201 18342472425740856304
13533116 47 17894352181068921040
13551218 46 18337669711463178730
13726171 33 17767718252880554732
13862211 1 18343299310498583679
14466204 15 18201724990462895073
15042514 8 18199752621495455935
15537594 2 18113905987539794060
1813 80 17749393599297812886
20511986 3 18336536218618659260
20554085 129 17560233622991889609
20645477 70 16877659059442722376
20681677 155 18340211902885035140
212916 134 17775283846113765431
21365058 113 15574723452422460974
21781055 127 17559139625654235344
21859007 373 18265315245139152613
23402539 116 17989485234561260405
23559900 14 17631741581401797052
23728640 28 18272647999668869455
3004659 81 18409739456501443164
345986 75 17969768710426672912
351380 3 18114175303606722474
46194498 28 14851609869508486814
5104073 3 18271529822344847065
5281201 14 15574709197462467196
5385378 56 17987532407441921235
54039377 194 17677609766818899130
559249 180 18334851667418979528
573450 72 18342172293309452380
7226269 152 17775565325533435825
9953998 17 18200855354622588898

> <PUBCHEM_SHAPE_MULTIPOLES>
424.06
14.28
2.17
1.39
0.15
1.17
-0.17
-0.62
4.07
0.59
-0.43
-1.64
0.36
-2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.61

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$