60167850
  -OEChem-04232416403D

 56 60  0     0  0  0  0  0  0999 V2000
   -1.4732    2.4081    1.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.0921    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -0.8169   -0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    1.2203   -1.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.3144    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -2.2381    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    1.5494   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -2.7804   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    2.2529    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.9127    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.4180   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    1.8219    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.0140   -1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -2.9817    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    2.8358   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -4.0663   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.6275    1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.6165    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    1.0222    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    0.6135   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    0.2278    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    2.2166    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -1.4430   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -4.2677    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -4.8101    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289    3.0021   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.8895   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    0.6075   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -0.7393   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    1.5397   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811   -1.1074   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -0.0985   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    1.5585    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    3.2143    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    3.2713    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.6863   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.2072   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -2.5742    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    3.7258    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -4.5026   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.0008    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.5497    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733   -0.2410   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.6964    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.8529   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.7298   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.9169   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.2273   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -4.8469    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -5.8115    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    3.9936   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236    2.0104   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.5329    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    2.6108   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -2.1510   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -0.3330   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 20  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  0  0  0  0
 15 26  1  0  0  0  0
 15 39  1  0  0  0  0
 16 25  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167850

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.87
10 0.62
11 0.31
12 -0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.62
20 -0.15
21 -0.15
22 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 -0.15
3 -0.62
30 0.16
31 -0.15
32 0.16
35 0.4
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 0.41
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
8 -0.14
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 23 hydrophobe
1 4 acceptor
3 1 2 5 cation
3 2 3 10 cation
6 12 17 18 19 21 22 rings
6 2 3 5 7 10 11 rings
6 4 28 29 30 31 32 rings
6 6 8 14 16 24 25 rings
6 7 11 15 20 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
039616AA00000001

> <PUBCHEM_MMFF94_ENERGY>
114.7208

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18338513158390928919
10290309 65 18339657689033094886
10653451 467 18194698170996422987
10675989 125 18052255090016843240
10764073 3 18054254247797483763
107951 10 18334575737461579219
11200772 48 18333456443519918818
11513181 2 16986325859284065638
11578080 2 17682098999669752229
11763715 3 17472706196351437350
11991303 11 18333733532865924783
12788726 201 18059574616606425472
13257819 37 18334851723823097599
133893 2 17910953535786250001
13402501 40 18202565072790109196
13690498 29 18120100738776990714
13785724 45 17398396811501383867
13941206 138 18335420123541768467
14040222 220 18198356245790604966
14251757 5 18411141372286169800
14931854 50 18200872859796509332
15183329 4 18336825290991739188
16067689 391 16839988571542127054
17627616 140 18049446946204661466
19958102 18 18409443661887697604
20775438 99 17123628773914296589
21133410 230 18117021999278001059
22393880 68 18261951963966073040
22440779 20 17317072421130064371
23366157 5 17830719973389453515
23559900 14 18130216155474288896
24771750 20 17905878186028842053
3298306 158 18270949177315842231
3383291 50 18130502011064199455
340366 18 18260271879706993708
4015057 19 17131262575461059504
4058900 60 18191307078976242553
4409770 3 18338806718229347475
44802255 64 18040440975204487764
474144 1 18043514033132659402
5085150 59 18200019652286101402
508706 21 18268987759846063398
5265222 85 18408885135503047957
57527585 103 18054542254743834643
58260988 521 18263105309135417585
6009941 240 18335703867078622526
6376802 90 18266166421815636816
6898599 12 18189343518718332988
70634741 139 18268441290526097428
9981440 41 18261122837688486515

> <PUBCHEM_SHAPE_MULTIPOLES>
638.62
13.18
5.25
1.76
16.11
6.38
-0.28
-8.78
8.14
-4.88
-1.31
-0.21
0.09
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1424.681

> <PUBCHEM_SHAPE_VOLUME>
333.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$