60167860
  -OEChem-04192409013D

 60 64  0     0  0  0  0  0  0999 V2000
    3.7241   -0.4598    0.7970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -2.6426   -1.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.5882   -0.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1704   -0.0317    0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -3.8010    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -3.9368    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5933    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -2.5232    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -1.7574    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -1.8961   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    0.0559   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    1.4503   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    2.4400    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    2.0989    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -2.0738   -2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.8042   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    3.7838   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    2.5436    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    2.6729    2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.4951   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.1480   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    4.1378   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.1145   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -2.3390   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -0.4215   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    0.4223   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.8022   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.1353    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    1.3226    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -0.4974   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    1.8334    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0906    1.1247    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -3.5983    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -4.7165    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -4.3437    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -4.5646    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -2.0773    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -2.8889    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.5419   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.0156    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -2.8624   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -1.3319   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    1.0455   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    4.5738    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    3.6341    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    2.1314    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    2.2034   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.7681    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    2.3404    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.3332    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    3.4237   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    5.1840   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.5535   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -3.4166   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    1.5041   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -2.4977   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    1.8663    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466   -1.4120   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    2.7537    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0284    1.4799    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  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 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167860

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.62
10 0.41
11 0.62
13 -0.14
14 0.14
15 0.51
16 -0.15
17 -0.15
2 -0.87
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
26 -0.15
27 -0.15
29 -0.15
3 -0.62
30 0.16
31 -0.15
32 0.16
39 0.4
4 -0.62
43 0.15
44 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
59 0.15
6 0.14
60 0.15
7 0.14
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 4 acceptor
3 1 3 11 cation
3 14 18 19 hydrophobe
3 2 3 10 cation
5 5 6 7 8 9 rings
6 1 3 8 9 10 11 rings
6 12 13 16 17 21 22 rings
6 20 23 24 25 26 27 rings
6 4 28 29 30 31 32 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>
039616B400000005

> <PUBCHEM_MMFF94_ENERGY>
111.6156

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.97

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17986137187552979214
10674148 151 18200607994550628604
11093857 51 16988295212983443503
11578080 2 17532677782292547290
12160290 23 17191194472517307086
12422481 6 17699279967642283683
12633257 1 18340482275466536575
12708847 88 18335134328745537599
12788726 201 17560818606012131721
13785724 45 17980770341705681303
13878862 14 18265874935718032789
13944108 23 18129398024602902837
14114211 68 18115893921600394436
14849402 71 18333450950204376262
14950920 106 18333449820812737027
150020 26 18267848506769625396
151778 21 18409726300362455245
15238133 3 18131632283289245806
15264996 154 18269005206035147871
19319366 153 18337110180546227188
1979834 28 17560235796071703055
20465049 17 18269854123785154716
21421861 104 18409729526178208904
21927370 108 17898841346050149818
21987483 16 18188496887003439571
23569914 152 17841752657910910972
3178227 256 18113617902851131124
3411729 13 18411991281757683269
3552219 110 17823982222302196726
3680242 22 18342178804770244603
38570 142 18263660613609383876
4058900 60 18117567438105741948
474144 1 18341897376494868208
513532 50 14548733988966634973
5252454 2 18268423706096382597
57527295 17 17981609579306291598
57527573 199 17698705232795137272
5951187 136 16917065607162860832
60111433 81 16772929489885543345
6371009 1 18058719197145623073
6703917 75 17463992511388041412

> <PUBCHEM_SHAPE_MULTIPOLES>
638.62
13.49
5.39
2.12
28.57
0.35
-0.4
3.96
-4.35
-9.05
-0.96
-1.39
-0.22
-4.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1410.825

> <PUBCHEM_SHAPE_VOLUME>
339.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$