60167892
  -OEChem-04192417043D

 54 58  0     0  0  0  0  0  0999 V2000
   -2.1540    1.0604    0.5099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.4170   -1.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    3.2350    0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869   -0.3132   -0.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.1481   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.2564   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.7434   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.2603   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -1.1322    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -3.5273    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -1.2708    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -3.6661    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.1873   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -2.5379    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    2.2870   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    2.6489   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    1.6633   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.9080    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    2.0904    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    4.0009   -1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    0.8254    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    2.5906    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5608    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.0607    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    1.8258    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -0.2326    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -1.6219    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    0.3682   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -2.3576   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -1.6619   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.2066   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.7479   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.7121   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -3.2018   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -3.2098   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -4.4160   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   -0.4044    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -4.6527    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385   -2.6462    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    1.8410   -2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    4.2081    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    2.3995    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    3.8352    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    4.7489   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    4.2757   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    4.0421   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.4243    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    3.5740    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -0.9076    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    2.2437   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -2.1700    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    1.4441   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -3.4412   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801   -2.1890   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  2 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167892

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
33
131
91
148
136
74
87
54
49
172
106
125
94
103
48
75
155
116
37
9
163
176
66
147
139
40
81
25
174
173
12
95
24
135
179
164
104
10
127
65
45
90
110
82
134
68
165
41
69
166
114
78
13
129
50
64
86
76
44
175
122
128
32
115
171
107
60
58
8
121
93
105
43
79
111
51
119
183
3
109
152
29
100
30
22
181
38
7
177
34
85
178
112
140
144
142
118
149
101
63
46
57
55
4
26
160
145
62
83
6
39
73
108
169
84
150
146
42
143
162
180
102
2
53
123
168
61
21
16
31
157
52
36
170
23
113
151
167
80
56
5
27
156
97
130
141
96
184
159
137
126
161
47
154
132
19
77
70
153
99
98
88
14
138
133
17
89
71
117
20
11
72
182
15
67
35
92
18
59
120
124
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 0.41
16 -0.14
17 0.16
18 0.51
19 -0.14
2 -0.62
20 0.14
21 -0.15
22 -0.15
24 -0.15
25 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.87
30 0.16
31 0.1
32 0.1
33 0.1
34 0.1
35 0.1
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.4
47 0.15
48 0.15
49 0.15
5 -0.07
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.2
7 -0.2
8 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
3 1 2 13 cation
3 1 3 15 cation
6 1 2 13 15 16 17 rings
6 19 21 22 23 24 25 rings
6 4 26 27 28 29 30 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
039616D400000001

> <PUBCHEM_MMFF94_ENERGY>
106.1163

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18044371626463655309
10928967 22 18057890340891794894
11135609 12 18338796818572265352
11399939 17 17110469908953804827
12156800 1 17767170545702230805
12422481 6 17416993675957517594
12633257 1 17345767419788666199
12712778 12 18124286373691368594
13257819 37 17896866674442189645
13402501 40 18201436943779402655
13690498 29 18260554437183923262
13941206 138 17974847263913054939
14251757 5 18337950091407494316
14363568 33 17982738768372306664
15064986 96 17558860457307239779
15721738 202 17459767006165914294
16110190 28 17986964127159746714
17909252 39 18269002037034345152
19315092 285 14043444671743130204
20737093 15 14740956543892972350
20764821 26 17703796963372715428
20775438 99 16763885035962702535
20775530 9 18264485259640253642
21133410 230 18117861910334050283
22393880 68 18114457882237261704
23379529 103 18338242664621993642
23466295 7 18409175397781684776
2818148 4 17911803779695317734
35225 105 17969477369751346495
3737641 26 18124040284512326808
4058900 60 17687743840162786837
437815 12 18341895238313064499
4394409 98 16889757818801348434
484985 159 18342184327934410387
508706 21 18411131407487673078
57527585 103 18197237866092123151
6287921 2 17257090896739163947

> <PUBCHEM_SHAPE_MULTIPOLES>
597.46
10.57
5.05
2.03
18.06
0.84
-0.04
-7.36
-1.05
-4.84
-0.3
-1.75
0.28
2.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1322.062

> <PUBCHEM_SHAPE_VOLUME>
317

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$