60190068
  -OEChem-04252400383D

 69 74  0     1  0  0  0  0  0999 V2000
   -0.5343   -5.1722    1.0384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8236    0.2778    0.4195 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    3.5898   -2.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.8328    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    2.4879    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -2.1925    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.5245   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    3.1796   -0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.5800    0.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -0.1611   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -1.4990   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.9279    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.0410   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    0.2308   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.3087   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    2.7081   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8867    1.1296    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -3.0818    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    2.4903    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    3.2494   -2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.7279    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.2242    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    4.6198   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -4.3671    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    2.9760    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.6979    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    2.0533    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -5.3563    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -4.5678   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    0.5026    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -6.5460   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -5.7578   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -6.7469   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.7365    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    1.6656    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    3.8879    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229   -0.8126    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    1.5896    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    0.3505    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -1.8003   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.5639   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -0.7641    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -0.7622    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    0.3822   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.5616   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    3.4851    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -3.3433    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.6279    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    4.1454   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    2.5086   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.8368    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    4.8852   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    4.9678   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    5.0869    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820    4.0395    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -0.0086    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.3160    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    3.9283   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.8071   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -7.3159   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -5.9142   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -7.6733   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -1.6505    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    2.6522    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    4.0554    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    4.4637    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    4.2350   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2133   -1.7771    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525    2.4939    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 58  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  2  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 37  1  0  0  0  0
 34 63  1  0  0  0  0
 35 38  2  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 39  2  0  0  0  0
 37 68  1  0  0  0  0
 38 39  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190068

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.19
10 0.16
11 0.21
12 0.21
13 -0.16
14 0.3
15 -0.33
16 0.48
18 0.41
19 -0.15
2 -0.19
20 0.28
21 0.69
22 -0.15
23 0.26
24 -0.14
25 -0.15
26 -0.15
27 0.08
28 0.19
29 -0.15
3 -0.68
30 0.12
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.28
37 -0.15
38 -0.15
39 0.19
4 -0.57
5 -0.36
51 0.15
55 0.15
56 0.15
57 0.37
58 0.4
59 0.15
6 -0.69
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.66
8 0.05
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 cation
1 9 donor
4 6 10 11 12 rings
5 8 13 15 17 19 rings
6 17 19 22 25 26 27 rings
6 24 28 29 31 32 33 rings
6 30 34 35 37 38 39 rings
6 7 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03966D7400000001

> <PUBCHEM_MMFF94_ENERGY>
123.6546

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.157

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18271516508268385567
10050765 1 18124034534131827353
10290309 65 18336816516932566788
10653451 467 18335427829119565162
11135926 11 18409721890264251791
11227688 84 17979346469809942478
11445158 3 17676764396009428084
11719270 70 18409728482617428081
12107183 9 17474396150366604778
12202916 173 17967528013103064569
13540713 4 17971464101300647421
13692114 37 18195802097243404347
13835254 42 16898489611809398952
15297060 5 18200315557941171979
15400415 2 18266744765501552177
15420108 30 18265605653457538962
15629462 23 17552064525890820286
15911013 46 18121793729301725945
15968369 26 18188223051860736647
16728300 4 17388787861610689968
17909252 39 18120944901371310658
19319366 153 18273210915504593209
20028762 73 18411982493911658315
20505436 4 17918270978715527525
20775438 99 17612271236271039645
21133410 32 16088185439391816979
21703447 108 18191583043525801611
22224240 67 18340766043660605049
22956985 138 18120092780307988806
23559900 14 18050281467287933329
25019877 29 18335699485663647300
255183 451 18053949455100204135
3178227 256 18261672665989564329
32027 91 17905606606445310069
3383291 50 18339357582682809792
4017518 198 18339933718196145294
4144715 1 18116163182339013241
4403749 210 18193836174520879689
44280117 145 17762901366598755540
4461854 278 18121233218948700115
5171179 24 17976825289716088203
6673363 416 17549839785521710558
6703917 75 18340780333460040352

> <PUBCHEM_SHAPE_MULTIPOLES>
750.52
15.21
10.04
1.18
26.56
22.42
-0.47
-14.54
5.76
-13.55
-2.91
-0.15
-0.2
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1656.209

> <PUBCHEM_SHAPE_VOLUME>
407.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$