60192356
  -OEChem-04262419063D

 69 73  0     1  0  0  0  0  0999 V2000
   -3.0267   -2.1414   -2.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    3.8512    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    2.0693   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -3.9157    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688    0.3439    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    2.4557   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    0.1991   -1.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.6870   -0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    0.0098   -0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    1.3020    2.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.9337   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.7744   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.8693    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.5455   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.0100   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.4860   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -1.2721   -1.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2282   -1.1661   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -2.5219    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    3.3596    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -1.9828   -2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.8556   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -0.7445    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.9421   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    3.7189   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.4686    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.6818    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -3.0235    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    4.7249    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    0.3329    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    5.0787   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -0.2262    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    1.2773    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -5.2753    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -1.2678   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.1818    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.2391   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    2.4547   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    2.5901    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    1.3949    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.6010   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    2.0482   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.6521   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -2.9800   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.4155   -3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.2956    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.4624    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -3.7701   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -4.5393   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    2.8062   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    4.1364   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -4.4990    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.3490    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -0.8825   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    5.6448    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    4.3282    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -2.5886   -3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    5.5171   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    5.8052    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    4.1898   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -5.8437    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -5.7004    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -5.3925    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -2.2468    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7935   -1.0703   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -1.3172   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.0777    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    2.5064    3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.6905    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 57  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
  9 54  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 37  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 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192356

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 -0.41
11 0.16
12 0.22
13 0.22
14 -0.16
15 0.3
16 -0.33
17 0.48
19 -0.15
2 -0.57
20 0.57
21 0.28
22 0.69
23 -0.15
24 0.26
25 0.06
26 -0.15
27 -0.15
28 0.08
3 -0.57
30 0.06
32 -0.04
33 0.11
34 0.28
35 0.18
36 0.18
4 -0.36
46 0.15
5 -0.02
52 0.15
53 0.15
54 0.37
57 0.4
6 -0.51
7 -0.66
8 0.05
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 8 cation
1 9 donor
4 6 11 12 13 rings
5 5 10 30 32 33 rings
5 8 14 16 18 19 rings
6 18 19 23 26 27 28 rings
6 7 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
0396766400000001

> <PUBCHEM_MMFF94_ENERGY>
91.3106

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.233

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18129380578841132455
10369192 42 11382669418158347323
11285246 1 11318312824503722424
11763715 3 16481577711506524646
12422481 6 17697309621062063874
12633257 1 18264502710852175451
13140716 1 18410855503457981039
13540713 4 17895178975379999117
13540713 5 18201143464543413791
13782708 43 17168711804143478755
14028597 1 18131358522623270200
14114211 68 17968963954283394198
14444916 359 18263086669015081172
14725015 67 15890259868916357545
14739800 52 17774432923098945489
14790565 3 18191859231899184188
14849402 71 18411144636308587376
14955137 171 18267870479975331790
15347590 135 17897153638645938354
15927050 60 18195809789687879238
16090146 7 17612582732815616572
19319366 153 18267591388542284253
20642791 268 18057891243045604743
20739085 24 17770794407141535983
21796203 349 18193574280426782426
21927370 108 18120936097637731850
23559900 14 17676491606104877013
244849 19 17531511115009577965
25147074 1 18129932507375215879
38570 142 18198640997464014308
392239 28 17974011648124975499
4149490 64 18333737936552802947
44802255 64 10949469550755572578
4516262 110 18266452294796550125
5104073 3 18339942463118617625
563151 40 18120665888091238844
563151 74 18264219160857453145
59755656 520 18129105704453962109
6703917 75 17903089063857063892
9896288 288 17834122213899528450

> <PUBCHEM_SHAPE_MULTIPOLES>
686.61
13.67
6.99
1.92
14.97
0.07
0.23
5.43
-7.39
-17.5
-2.15
2.06
-0.26
-4.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1482.254

> <PUBCHEM_SHAPE_VOLUME>
381.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$