60167933
  -OEChem-04192413203D

 58 62  0     0  0  0  0  0  0999 V2000
   -2.5373   -1.5487    1.9223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.5007    2.2272 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -2.6208    2.6876 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.2580   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    1.1288   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.0245   -0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -0.3994   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    1.1399   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.2890   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -0.7788   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    0.4259    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.4709   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.7356    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -0.0571   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.4514    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.1487   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -0.8697    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.2319   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.3513   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   -1.0530    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    2.2946   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.0432   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1171   -0.8067    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    3.5643    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -1.1894   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    3.4783    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    4.7320    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    4.6886    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -2.0246    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -1.5431   -1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075   -3.2137    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -1.6780    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -2.7324   -2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -3.5676   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    1.2454   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -1.7597   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -0.8525   -2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.2192    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.5067    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.3178   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.4217   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    1.7350    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.7573    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.8307   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.4584   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    1.8499    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -1.0699    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    0.1088   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -1.3814    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845   -0.9356    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    3.6491   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488    3.4712    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    5.6718    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    5.5957    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.9038   -2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466   -3.8811    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -3.0080   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594   -4.4935   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167933

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
173
145
17
135
82
139
157
190
19
98
37
55
186
180
69
167
148
79
75
125
121
150
118
178
114
193
134
89
83
174
110
94
149
171
124
102
11
119
130
28
117
56
128
164
136
100
63
191
107
86
40
71
152
177
127
84
183
113
101
62
160
52
36
99
96
34
112
104
103
95
26
187
38
72
93
189
54
51
23
151
44
45
165
74
138
88
126
24
179
172
80
131
4
192
97
10
141
27
188
87
123
29
92
156
49
76
170
59
16
7
132
25
166
163
143
66
2
18
109
91
73
46
108
13
105
53
146
42
185
169
14
144
158
47
122
41
9
90
153
115
31
184
137
147
35
140
129
50
181
81
64
6
20
48
70
116
85
155
67
159
22
3
176
106
142
133
33
168
162
58
61
175
39
30
161
77
5
43
182
78
111
32
8
154
21
12
15
68
60
65
120
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.34
12 0.37
13 0.37
14 0.37
15 0.1
16 0.41
17 -0.15
18 0.16
2 -0.34
20 -0.15
21 0.31
22 0.62
23 0.16
24 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.14
3 -0.34
30 -0.15
31 -0.15
32 1.16
33 -0.15
34 -0.15
4 -0.84
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.87
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.62
7 -0.62
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 cation
1 5 donor
1 7 acceptor
3 5 6 16 cation
3 6 8 22 cation
6 19 21 24 26 27 28 rings
6 25 29 30 31 33 34 rings
6 4 9 10 11 12 13 rings
6 6 8 16 19 21 22 rings
6 7 15 17 18 20 23 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>
039616FD00000001

> <PUBCHEM_MMFF94_ENERGY>
115.1644

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270385123825280376
10411042 1 18269269244124215807
10930396 42 18272657835897689115
11135926 11 16733260171307043994
11315181 36 18113899368673476548
11445158 3 16342852299365443440
12082328 90 11169914970576960896
12218070 45 16915935373613308151
13560911 23 18334285454119121328
13782708 43 18201998842104198126
14068700 675 18336824290026547821
14659021 117 18411698790374727623
14844126 61 18411982451668893065
14856354 85 18336266747890924868
15183329 4 17167576095200913786
15361156 5 18410863191127953709
15467298 65 18115574951644735666
1577012 14 17968102993718856668
15876981 60 18335706035109355333
16989713 51 17774993631284777518
17686467 74 18260827142602670492
18927931 339 18411703188146672663
19611394 137 18343582937096271592
20101258 96 18341614858574613141
20771845 35 17700394056826990081
21136928 126 16539879522256636214
21796203 349 17905078033072632923
2260408 40 15913063010363968852
23081809 10 17967821522973744700
25025965 108 18199447970411947574
3504750 166 17971742282485145860
397830 11 17845922035956248872
4073 2 18338521816485529710
4403749 210 18130492073231965788
4616759 239 17774152397388914568
484985 159 17749681765881258203
4918590 53 16773787100491470488
49967989 163 18114477725102642322
5080951 261 18341614785507116657
5372103 7 14187913766009952803
58260988 114 16733850652312140777
5969126 39 18341889714510342245
6691757 9 18270120102847713841
6698420 124 11315129609855905429
70634741 139 16806177699444025394
9896288 288 18342174423360341982
9953998 17 17846782901335523795

> <PUBCHEM_SHAPE_MULTIPOLES>
652.98
22.42
4.86
1.77
62.19
5.31
0.67
-14.74
2.65
-13.72
0.2
-1.18
-1.66
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1441.21

> <PUBCHEM_SHAPE_VOLUME>
349.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$