52456585
  -OEChem-05032421513D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.1377   -1.2392    1.7965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    1.3444    1.0662 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    1.5017    1.5623 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.3992   -1.0851 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    2.8847    0.3561 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.0037   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -1.0720   -0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -2.6665    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.3809   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.3878    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    0.9790    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.8705    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    2.0384    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -3.9468    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -3.4151   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -4.9522    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -4.6920   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.7636    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    1.8184   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    1.6044    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    1.6595   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    1.5524   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.4990   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    1.8336   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    3.0663    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -4.1572    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -3.2228   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -5.9502    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -5.4864   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    1.8038    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    1.9002   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.6187   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.5643   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    2.3108   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  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
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
52456585

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
64
59
47
77
98
56
80
19
83
57
32
84
86
81
54
82
68
20
72
9
70
51
28
48
38
63
22
45
39
34
78
67
94
96
26
95
73
37
35
53
75
50
58
49
97
10
93
17
65
42
71
62
36
90
69
74
41
87
46
52
13
61
88
15
40
89
31
23
25
43
12
91
18
2
92
44
33
14
85
55
30
29
16
5
24
21
27
6
66
79
11
60
4
7
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.33
11 0.15
12 0.03
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 0.19
21 -0.15
22 0.19
23 0.12
24 0.91
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
4 -0.19
5 -0.9
6 -0.9
7 -0.57
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 24 anion
5 1 7 8 9 10 rings
6 12 18 19 20 21 22 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03206C8900000001

> <PUBCHEM_MMFF94_ENERGY>
59.3264

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18266184010566231615
10721379 63 17982462490322075489
10764073 3 14131273536236961925
11477941 20 16899910687787379238
11488393 25 17972865974293696717
11578080 2 16665146357852794501
12156800 1 15910469283270695806
12160290 23 17981346777903274163
12363563 72 17259625267057644634
12553582 1 17042624569820528890
12788726 201 17831019391921978951
13257819 37 18190198925768518933
133893 2 17975994067573784505
13681431 1 17833276320158613929
13968360 50 18337096896518108565
16752209 62 18193271012716978689
1813 80 17475797555297395931
20197701 30 18411695504508305961
20567600 347 18408887321978245093
21120745 212 7797390621132422475
21344244 246 18269278971397550871
21731516 1 17331980811439859930
22956985 138 18044370522552163355
23366157 5 17974296426099958113
23419403 2 17395346418062308283
23598288 3 17680448923961579384
23728640 28 18337676446282732842
38695281 34 18340196419480239347
4017518 198 18341613690586264582
404807 78 17827056701695160175
46194498 28 17900242119505327917
5385378 56 18267594502989517177
59025328 239 16189719118787294127
6669772 16 18341339911526017894
81228 2 17692255548666494929
9841814 1 17610903388034223361

> <PUBCHEM_SHAPE_MULTIPOLES>
470.34
7.8
6.26
1.55
4.72
11.27
0.04
-12.15
-1.54
-0.08
-0.69
-0.75
0.28
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.721

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$