60192090
  -OEChem-04242421453D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.9457    3.8889    1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    0.3219    1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -5.1154    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.4735   -1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    1.8379   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    2.3028   -0.3663 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    1.5132   -0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    3.2178    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2020    1.8179    0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2513    3.3476    0.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2483    3.4667   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    2.8391   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.7147    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.0027   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    3.3050    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.6169   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.1535    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    2.6059   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.0776   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -1.6577   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.3871   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -3.0138   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.0181   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -3.4160    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -3.9190   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    1.4957   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.0524    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -4.7234    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -5.2264   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -5.6287   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    1.0080   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -0.4356    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    0.0423    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -4.1387    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.9308   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.9484    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    1.6827    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    4.3259   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    4.5306   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    2.9674   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    2.3651   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    3.5955   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    3.8954    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    2.2853    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -0.8176    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    3.6829   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618    2.1229   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    2.2838   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    0.0746   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -2.1624   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    3.8607    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.1983   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -2.7108    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -3.6430   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    2.2483   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.3702    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -5.9297   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -6.6479   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -1.1880    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554   -0.3797    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -4.6196    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -3.8202    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -3.2940    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733    1.4129   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887   -0.1440   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    1.1689    0.1631 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 28  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 31  1  0  0  0  0
 26 55  1  0  0  0  0
 27 32  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  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
M  END
> <PUBCHEM_COMPOUND_CID>
60192090

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
118
65
119
103
76
38
96
126
26
95
87
63
99
107
111
25
50
132
125
114
46
61
108
45
86
80
117
35
78
5
124
101
104
106
94
13
82
88
73
69
123
58
41
97
115
56
102
109
30
54
131
120
22
31
48
40
44
91
90
83
42
10
70
89
112
77
36
7
53
43
66
81
4
84
3
127
55
20
122
14
110
51
130
21
72
27
37
136
67
49
98
75
39
129
100
12
74
32
105
24
128
62
71
47
15
28
29
17
16
34
134
19
116
9
64
18
11
8
59
60
68
121
135
52
133
1
79
92
33
93
57
85
113
6
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.68
10 0.37
12 0.3
13 -0.14
14 0.1
15 0.28
16 -0.15
17 0.69
18 0.37
19 -0.15
2 -0.57
21 -0.15
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 -0.15
34 0.28
35 0.28
4 -0.36
45 0.15
49 0.15
5 -0.66
50 0.15
51 0.4
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.84
60 0.15
7 -0.55
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
5 5 8 9 11 12 rings
6 13 14 16 19 20 21 rings
6 22 24 25 28 29 30 rings
6 23 26 27 31 32 33 rings
6 6 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0396755A00000002

> <PUBCHEM_MMFF94_ENERGY>
143.0233

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.13

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18048879594041936004
10462674 296 17121134081333066462
10940486 97 18262518207806294588
11227688 84 17333366204227417660
11285246 1 17317875116289738642
11315621 246 18409733997861780380
11374522 363 17611167283783910980
11513181 2 18200583688397361598
12788726 201 18264480866089644322
13540713 5 17483385328481786393
14040221 310 18119259591782430004
14251757 5 18264205992677750450
14363568 33 17475808554323623035
14444916 359 18124614002096289748
14659021 117 18049147058734184618
14790565 3 18267863882757508200
14840074 17 18040718017664912988
14844126 61 18337111279762176859
14866123 147 18267867370983810383
15250474 111 18335126606325929842
15297060 5 18271807887312969609
15361156 5 17916302917358453372
15400415 2 18267582412630393124
15439362 3 17833548999517965637
15927050 60 18127975205221739871
15961568 22 17114373741687959415
16719943 64 18410568487667477223
17909252 39 17257094195284680952
19311894 1 18194676188372450835
19958102 18 18339355263231398660
20775530 9 17903630023208242102
21133410 171 17330497450275643522
21133410 32 15433692639391807650
21772528 278 17385737889406541418
23516275 137 17975718098945114434
23523788 1 17463739413313309065
23559900 14 18200300134667132648
3383291 50 18341608257140872179
395649 100 18264490758511650068
4017518 198 18340485548083715742
4073 2 18343303695903351076
4616759 239 18130492146452541664
463206 1 17903915900378887603
49967989 163 18266192802205681086
5265222 85 18409446981681360188
58902169 19 17822016437266188724
613672 6 17546424031561815794
6201320 77 16195422033098857174
6700243 42 17625018123668783572
70251023 43 17472131156133401899
9896288 288 18340778082854245579
9982175 49 17605530225424184226

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
13.66
8.14
1.53
35.15
12.26
-0.56
-10.93
2.86
-10.7
-0.73
-0.31
0.35
-3.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1489.258

> <PUBCHEM_SHAPE_VOLUME>
370.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$