60193559
  -OEChem-04272400563D

 70 73  0     1  0  0  0  0  0999 V2000
    0.4779   -4.4817    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.2034    1.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.7615   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -0.1501    2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.2010   -1.0475 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6953   -1.1175   -1.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -1.0132    0.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    2.3162    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.2011   -1.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5231   -0.7300   -1.7971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1635   -2.2748   -0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3198   -1.3232   -0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1235   -2.4464   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.1299   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -3.6876    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.5412   -1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.7877    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    1.1610   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -0.8787   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.7255   -2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.5803   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.5122   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   -0.5739    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    0.9855   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    0.8284    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    0.6073    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.7598   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    0.9622    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337    1.0034    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793    2.1559   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403    1.7777    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    2.3116   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    3.1863   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    0.5473    2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.8785   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.7050   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.9037    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.8187   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -2.8590   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -3.0947   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -3.6854    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -4.1405   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.9241   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.1047   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.9792   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    1.4498   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    2.4462   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.2565   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    2.5745   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -1.5016    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -5.3753    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -1.3006    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.5937    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5262    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.1144    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    2.0605   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    0.6317   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.2596    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    0.7119    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    2.7574   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274    2.0856    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    1.9074   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7489    3.3271   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235    1.7168    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    4.2059   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281    2.8391   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128    3.2648    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -0.1915    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    1.1482    3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    1.1869    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 26  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 28  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  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 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193559

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 0.41
12 0.33
13 0.3
14 -0.03
15 0.28
16 0.27
17 0.57
18 -0.15
19 0.62
2 -0.57
21 -0.01
22 -0.15
23 0.3
24 0.03
26 0.08
27 -0.15
28 0.27
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.27
33 0.27
34 0.28
4 -0.36
45 0.15
49 0.15
5 -0.81
50 0.37
51 0.4
56 0.15
59 0.15
6 -0.47
60 0.15
61 0.15
7 -0.73
8 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
1 8 cation
5 5 9 10 11 12 rings
5 6 9 10 13 14 rings
6 24 26 27 29 30 31 rings
6 6 14 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03967B1700000002

> <PUBCHEM_MMFF94_ENERGY>
98.5826

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260547818322874068
10670039 82 15339123420325878657
11410812 94 14692304919957912816
11578080 2 17703803556517188830
12390115 104 18131064982924694582
12422481 6 18187356619512502540
13782708 43 13117992310639518348
14068700 675 11602819086242278310
14347332 77 10737276922801933670
14394314 77 18335698403522454964
14840074 17 18343581845794828880
14931854 50 16056596526265076833
14955137 171 18041284253853306910
15183329 4 14045747023748819000
15338160 23 18190178078040014162
15684973 49 18198901611900860310
15840311 113 18411138013716820052
15961568 22 16128370437860991825
17980427 23 18336537296016686647
1979834 28 18188777141032609247
19958102 18 11455891386335765592
21033648 29 18265337201702260925
21521239 73 11384113064177975780
23536364 44 10663828463682367690
23559900 14 17097805395128124935
2838139 119 16343692223385672458
38570 142 17131834261340413002
397830 11 17385722500053364048
4098825 35 11815907759915277985
4112364 45 18336270132024726797
4258327 124 18342733053088282181
437795 70 15626230130423155936
463206 1 13551772715955682281
50009960 94 15720251654589144403
5718773 13 7853576820515390992
57527293 21 18189318126681852562
59682541 52 14548741699145406268
9689198 14 18408889555625217032

> <PUBCHEM_SHAPE_MULTIPOLES>
656.3
18.9
3.54
2.27
8.65
2.64
-0.67
-21.15
-8.72
3.25
0.38
-0.19
-0.36
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1393.092

> <PUBCHEM_SHAPE_VOLUME>
370.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$