60167838
  -OEChem-05092401003D

 53 57  0     0  0  0  0  0  0999 V2000
    2.2689    2.7474   -1.2600 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.7959    0.9069 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    4.6549   -0.2164 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.4790   -1.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -0.1919   -0.5606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.8443    0.6858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -2.4314    1.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -2.3663   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -1.3504   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -1.4895    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -2.1394   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -0.3288    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    0.8490    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    2.1087   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.9967   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -3.0716   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -1.7182   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091   -2.7106    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -0.7862   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.8610    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -0.4288    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    2.1350   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    3.3557   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    3.3030   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -2.7818    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.5000    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.6394    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    4.5500   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.5236   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    3.3852   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -0.2141    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -2.5655    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -0.0356    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109   -1.1665    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -1.5804   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -3.2989   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -3.3729   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.2648   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -3.9669   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -3.6202   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    0.1030   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -3.5999    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084    0.4509    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.2179   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    3.3164    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -3.7224    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239   -1.6862    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    5.5113   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    5.4535   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.6743    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -3.6014    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725    0.9573    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -1.0814    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 37  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 32  1  0  0  0  0
  7 34  2  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167838

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
76
134
92
99
58
141
74
5
121
12
60
114
39
137
18
38
115
93
132
64
127
65
89
107
34
68
75
37
131
67
81
73
122
66
22
133
104
128
118
113
49
123
25
57
96
69
33
116
85
78
41
138
110
130
95
101
21
59
111
124
77
112
43
119
61
24
52
88
135
84
16
108
109
7
50
45
56
102
62
6
13
94
31
82
98
103
35
70
72
9
19
15
36
129
55
80
139
20
4
32
86
125
47
136
3
44
71
91
27
8
90
14
79
87
126
26
54
53
120
97
42
28
17
40
142
51
100
23
30
143
106
11
10
105
83
46
117
29
140
63
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.34
11 -0.14
12 0.31
13 0.62
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 1.16
31 -0.15
32 0.16
33 -0.15
34 0.16
37 0.4
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.62
7 -0.62
8 0.51
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 7 acceptor
3 4 5 9 cation
3 5 6 13 cation
6 10 12 18 21 25 27 rings
6 11 15 16 17 19 20 rings
6 14 22 23 24 28 29 rings
6 5 6 9 10 12 13 rings
6 7 26 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0396169E00000001

> <PUBCHEM_MMFF94_ENERGY>
111.8951

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16470914850173300583
10939801 23 18340207513935211568
11135926 11 18048868899531184084
11828532 37 17605572131103625707
11963148 33 17331683960877213043
12107183 9 18339938047750423281
12107698 1 18335419084122545331
12166972 35 17531251664483171174
12422481 6 18201997758954606466
12788726 201 18117585966832274015
13140716 1 18267870651900461751
14394314 77 18196936793011517736
14725015 67 18408318878418696369
14849402 71 18191873529438539470
14950920 106 17753314393101381642
15264996 154 18262253213093787230
15274700 147 11806806123015884970
15274700 259 17895464836330663469
15927050 60 17691977376677831972
16120349 306 17696473253558852537
17627616 140 18049439537454472652
18393751 57 17989489619644384879
19301679 30 18335993068712379953
19319366 153 17828779674252647124
21133410 52 17983287411864258886
21360443 120 17901673996650024004
24771293 8 18059298661342834049
25019877 29 16988842808730241951
354706 109 17762587639868315008
3680242 22 18338806722313006211
3886686 26 17397262729027616891
392239 28 18408611383072584667
44880168 125 17489590031135979822
469060 322 18267884816428187458
474144 1 18187662322726972916
5309563 4 18410578413574301153
56638632 33 17969227909434915023
57091435 65 18266741470570111052

> <PUBCHEM_SHAPE_MULTIPOLES>
657.96
13.25
6.31
1.4
6.07
8.59
-0.29
-11.94
9.42
-1.02
-0.69
0.27
-0.94
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1477.392

> <PUBCHEM_SHAPE_VOLUME>
347.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$