2474
  -OEChem-04242405473D

 49 50  0     1  0  0  0  0  0999 V2000
   -0.0084    0.0139    1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.5416    0.1259 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    0.4589   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    1.1382   -0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    2.6364   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    1.2544   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    3.3965   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    2.7426   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -0.8810   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.4673    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -1.4707    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -2.9478    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.0823   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -3.5514    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.7182    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.4039   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1851    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.9372   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    2.1440    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -2.2802   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -1.1427    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.9959   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    3.0647   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    2.7882    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    0.9055    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.1293   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    3.3988   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    4.4415   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    2.8730    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    3.2421   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.4591    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.0171   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -0.9925   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -1.3553    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -3.5080    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -3.0603   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.9933   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -4.6085    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -3.4824    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -3.0384    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.7894    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -2.9699   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    2.2038    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.6446    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    2.7062   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.4625   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.8180   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.2542   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -1.5580    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2474

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
40
51
53
44
35
70
69
68
42
67
65
27
61
63
33
48
6
66
31
26
50
20
24
45
28
55
46
56
49
59
43
39
60
38
64
52
41
29
17
54
21
37
8
62
10
34
5
47
36
14
23
16
4
25
30
18
9
3
58
11
19
15
13
32
12
2
22
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
13 0.12
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 0.14
2 -0.81
20 0.14
21 -0.15
3 -0.55
37 0.37
4 0.33
41 0.15
42 0.15
49 0.15
6 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 cation
1 3 donor
6 13 15 16 17 18 21 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000009AA00000001

> <PUBCHEM_MMFF94_ENERGY>
60.5581

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412262809300278102
10688039 33 18262799695952489951
1100329 8 15891375868938990920
11370993 70 18198054777255937718
11405975 8 18340204094428795424
11552529 35 17988925604406282923
12173636 292 17976255738572539237
12403259 226 18411415124896111344
12500047 106 18192991513251436636
12553582 1 18120957237097484215
13140716 1 18413674603858127169
13583140 156 18060126640089120612
14790565 3 16968862749538867629
15042514 8 18408890625119422969
15099037 37 18411134749072241335
15352361 1 18337391668550569747
17349148 13 16877661262206765170
17492 89 18409448094288711002
19141452 34 18337677408371523229
200 152 17416954046236098980
20261772 1 17988081222225961710
20645477 56 18265053518363585485
20645477 70 17345184490079706220
21065198 57 18339078173247524044
21478907 32 18337111271852801851
221490 88 18342177752561155630
23402539 116 18187640293543922012
23557571 272 18410856546781280953
23558518 356 18260835898943539600
23559900 14 18198337365156542490
3421961 26 17978514457915764835
4214541 1 18339359647960659484
5104073 3 18342733005843376096
58051976 100 18340768143798762428
59554788 248 17561082497191837390
7164475 11 18334018327815379989
7399639 24 18126834122152481520
7970288 3 18192992853777969091
9709674 26 18198905820588371559

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
10.43
4.12
0.9
1.93
0.13
-0.01
6.52
-1.48
-5.98
0.21
0.21
0.16
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.2

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$