18552651
  -OEChem-04262404433D

 65 68  0     0  0  0  0  0  0999 V2000
   -0.8879   -2.2745    2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -1.4931   -0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    0.4573    1.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -1.2941   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.2278    0.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -0.4820    0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.5465    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.2797    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -3.3364    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.4705    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.4585   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.4946   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.3341   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -2.1173    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484   -0.1873   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    1.6233   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -1.7969    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    0.5804   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    2.3911   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387    1.8695   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -2.8368    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.5686    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -2.7040   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    1.9288    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    2.1391    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    3.4159   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    2.9954    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -3.7147   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    4.4824   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    4.2720    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -3.0842   -1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    3.6162   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -1.7332   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    5.8581   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -3.1723    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -1.5680    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.6486    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -4.1773   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -3.7654    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.3662    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -0.0473   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -2.1449   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -3.0749   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.1482   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.1396   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -2.0381   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.1911   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.0519   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8442    0.1743   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    3.3965    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    2.4677    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.2937   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -3.8494    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.3346    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    2.8508    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -4.7760   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    5.0915    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    2.6801   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174    3.9944   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    4.3187    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709   -3.5555   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    6.5784   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    6.2118    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    5.8740   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -0.8583   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 23  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 46  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  2  0  0  0  0
 16 48  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 65  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18552651

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
38
22
94
54
72
92
69
90
84
97
100
98
99
24
66
95
47
106
101
105
59
28
27
39
31
53
91
61
93
82
73
13
67
60
89
85
83
58
104
80
41
55
68
81
103
30
37
44
86
8
35
96
57
63
12
78
76
52
87
62
70
74
23
79
5
25
88
20
49
29
50
40
42
43
64
45
36
102
48
75
77
11
21
65
32
46
26
51
56
71
1
9
15
10
19
17
18
14
2
34
16
33
3
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.27
11 0.27
12 0.41
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 0.12
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.11
22 0.54
23 0.09
24 0.09
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.14
33 -0.01
34 0.14
4 -0.81
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.54
61 0.15
65 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
5 2 23 28 31 33 rings
6 13 15 16 18 19 20 rings
6 24 25 26 27 29 30 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CONFORMER_ID>
011B174B00000004

> <PUBCHEM_MMFF94_ENERGY>
82.2785

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18335701684934588244
10670039 82 18409166641166112504
11200772 71 18409725128479695357
11297010 23 16895102523412773469
11505856 67 18338792300519987413
11513181 2 18341057298335845550
12788726 201 18335976532497465715
13540713 5 18189041010980981370
13690498 29 18130503119397253551
14068700 675 18264766734748866076
14114211 80 17840033935898636881
14289278 72 7853296500562811610
14556957 393 18336275650856580349
14681490 219 18339640161064870351
14790565 3 17906454321030896417
14932701 244 18409444812643099029
15198563 99 18412544349265962229
15276724 80 18341898463823343759
15289351 153 18335415799907127418
15705408 1 17762873856646501199
15927050 60 18338796710976854569
15968369 153 18264795266369574265
16114785 44 18262255338912058587
23516275 100 17980192312639853832
249057 25 18114727271260488978
255183 451 17840858900891087535
4353968 344 18341894104790273806
508706 21 18336556014249280536
563151 74 14996270410407438482
563151 97 18334580122897709338
5969126 39 18271245031352527703
6036956 94 17900272097834105028
6058803 2 18117823413983657187
6371009 1 18261111941588123652
6608658 132 18410852196196090855
6898599 12 18266176137305765405
7288768 16 17604442799010854760
999808 66 12031526413944267558

> <PUBCHEM_SHAPE_MULTIPOLES>
667.15
17.47
7.17
1.55
29.13
7.64
0.3
4.98
-9.84
-13.32
-0.82
-0.56
-1.43
-2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1433.615

> <PUBCHEM_SHAPE_VOLUME>
366.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$