60167895
  -OEChem-05012417203D

 56 60  0     1  0  0  0  0  0999 V2000
   -1.2458    1.8081   -2.2207 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    1.2204   -0.7731 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    3.1961   -1.6776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5088    1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -0.2415    0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.4135   -0.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    0.6018   -1.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -2.1910    2.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0379   -1.6961    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -1.5201    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -3.4054    3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -1.9079   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -0.4006    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -2.5356    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.8738   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.6597    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -0.7841    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0554    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -2.0796    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    2.0405    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -3.2505   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    2.8260   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -1.2231   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.3109   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -3.5709   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -2.5558   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    2.5907    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    4.1619    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.2708   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    3.9267    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    4.7123    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.0388   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -1.2050   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    1.4407   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.7026   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -1.4091    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -3.3651    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -4.2810    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -3.1907    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -3.6896    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.2635    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -3.5447    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    1.0616    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -2.7578   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -4.0751   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.4473   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -4.6067   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.9928    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -2.7973   -3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    4.7944   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    4.3552    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    5.7524    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    1.7838   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -2.2641   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    2.4814   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238   -1.3569   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 34  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  2  0  0  0  0
 14 42  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167895

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.34
10 0.41
13 -0.15
14 -0.15
15 0.31
16 0.62
18 -0.15
19 -0.15
2 -0.34
21 -0.15
22 -0.14
23 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 1.16
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.16
35 0.16
37 0.4
4 -0.87
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
54 0.15
55 0.15
56 0.15
6 -0.62
7 -0.62
8 0.51
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 7 acceptor
3 4 5 10 cation
3 5 6 16 cation
6 12 15 21 23 25 26 rings
6 20 22 27 28 30 31 rings
6 5 6 10 12 15 16 rings
6 7 24 32 33 34 35 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
039616D700000001

> <PUBCHEM_MMFF94_ENERGY>
118.5419

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18260839220013205710
10871710 139 18261391092528571437
10940486 97 17620452633125970242
11049842 53 17481974645402556475
11115154 58 18199179763189561359
11445158 3 16693060767644113035
11477941 20 18201435943421391820
11578080 2 16843633503373085845
11607047 141 17623857130160463367
11607047 403 17411089174674297377
12293681 160 18187353380938785203
12788726 201 18268976627854847267
131258 43 17914056657730716092
13383668 90 17774739614139764318
13690498 29 17989487437430940982
13757389 114 18059857230361255749
13782708 43 17203324554998199998
13911987 19 17676480670443492307
13947930 73 15122933162048099334
14068700 675 18341322400722643405
14114211 80 17626960672604965281
14395042 70 16333879928665391841
14840074 17 17386588876651328652
14931854 50 18115571764456657255
14932702 115 17684884169501030549
14955137 171 18340771572032471547
151778 21 17475797550353686441
15183329 4 18040437660487332090
15419009 47 17981898445658448262
15705408 1 17763433490863993093
15876981 60 18412270566006005509
15968369 153 18195274258636967960
16991981 162 17987807284721365216
16994733 274 15792270632935258119
17492 54 17531791567409895415
19311894 1 18197498429184338152
19319366 153 17972890163153700600
20642791 239 18042105670743789143
20775438 99 16828380343449612407
21120745 212 18343865532795500545
21814621 53 17273969144077962586
22907989 373 18196349456517782229
3610482 184 18190769495474062284
4353968 344 18413670211124779830
437795 83 18193294090468453564
463206 1 18051969526531713367
469060 322 15213885807368904690
50677037 204 18188219783992277692
5252454 2 18120934997535325432
6371009 1 18186789285051547650
6700243 42 17558302992031746788

> <PUBCHEM_SHAPE_MULTIPOLES>
678.54
11.93
5.71
2.4
22.76
4.61
0.66
-3.22
-8.52
-7.74
1.39
-1.25
-1.18
-3.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1521.289

> <PUBCHEM_SHAPE_VOLUME>
358.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$