60167872
  -OEChem-04252407383D

 64 67  0     0  0  0  0  0  0999 V2000
    3.3806   -0.4567    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -2.8890    0.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    0.9756   -1.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.0052    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -0.9735   -1.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.3506    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -2.0706   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -0.7033    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -1.1282   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    0.2382    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.3166    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.0422    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -2.2428    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.1104    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    0.4834   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -2.9022   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    0.6109    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    1.0266   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -0.4373   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.8843    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -2.2120   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    2.0187   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.9124   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -4.2662   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    1.5689   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    1.0197    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    3.2885    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    2.5468   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.5138   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    2.2896    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    3.4241    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -0.5504    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -2.4932   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.9085    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -1.4825    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -0.1439    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -1.7251   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.3821   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.6186    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.1051    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -3.1284    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -1.8179    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -3.7275    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -0.2333    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    0.4764   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.6665    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.8660   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -2.6376   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -4.2729   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -4.9855   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -4.6203   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2398    0.8148   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.8551   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    2.4574   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.1461    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    4.1881   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    3.6295   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    2.1104   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    2.3725   -3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    3.5950   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.3379   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    2.0536   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121    2.3952    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624    4.4127    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 47  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  1  0  0  0  0
 26 55  1  0  0  0  0
 27 31  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167872

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.84
10 0.37
11 0.37
12 0.1
13 0.41
14 -0.15
15 0.16
16 -0.14
17 -0.15
18 0.17
19 0.62
2 -0.87
21 0.16
22 -0.14
23 0.14
24 0.14
25 0.14
26 -0.15
27 -0.15
3 -0.62
30 -0.15
31 -0.15
4 -0.62
43 0.4
44 0.15
45 0.15
46 0.15
48 0.15
5 -0.62
55 0.15
56 0.15
63 0.15
64 0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 cation
1 2 donor
1 3 acceptor
3 2 4 13 cation
3 23 28 29 hydrophobe
3 4 5 19 cation
6 1 6 7 8 9 10 rings
6 20 22 26 27 30 31 rings
6 3 12 14 15 17 18 rings
6 4 5 13 16 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
039616C000000001

> <PUBCHEM_MMFF94_ENERGY>
107.4939

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18261670463129400412
10165383 225 18060428993445248307
10369192 42 18201728331793820297
10454371 7 18411985797464676412
10670039 82 18335134332402213994
10864689 126 18195245516827053852
10871710 139 18261101968547481183
11049842 53 17984403158067818427
11211813 163 18341618084226778446
11578080 2 18201732712655590750
12895837 130 18410865372986904496
13690498 29 17631728412652409295
14114211 80 18057611954312749561
14251764 75 18053671278637381913
14347329 18 18411696604362741306
14395042 24 18116169916869021091
14765038 42 18340216180382786097
14840074 17 18040439871704230893
151778 21 17910390590006495731
15289351 153 18045504382178617892
15513586 35 17752221718518110980
15575132 122 18040989610264143549
15604295 49 18196091269857148216
15876981 60 18190460656533137751
16126227 98 18272378533947921281
16992828 155 18114453466568225301
19304152 47 17676774171402257421
19309040 13 17630889305023249437
19315092 285 14419007053687499937
21033650 10 18341332288033122178
21756936 100 18187653517458544523
21927370 108 17895766235017315403
22393880 68 17704067434717670050
23569914 152 16624921824889251972
24771750 20 17844535409643881023
2838139 119 18040154041984070772
3418910 222 17536604259186570012
3552219 110 17751371792642195027
3610482 184 18261685843444327622
392239 28 16516268291606112385
397830 11 11098140020074428790
4098825 35 18270968951546168374
44249763 50 17989196084419560338
44880568 143 18060146487766420824
469060 322 17603587413867482199
484985 159 12031497848411954013
50677037 204 17823698758212251252
5171179 24 17985261022213824624
5252454 2 18339633426624618379
5283173 99 18201154442764399026
531348 171 18342458140911945910
57527293 21 18118965790281008307
57527585 103 16809259729368208059
581034 39 18408600357849214342
6034566 193 18193829346235301725
6608658 132 18261661679483943502
6700243 42 17622768544195837622
7808743 9 18411135809992356803

> <PUBCHEM_SHAPE_MULTIPOLES>
613.06
17.61
4.39
1.96
38.8
1.51
0.2
-12.5
1.41
-8.15
1.12
-1.13
-0.54
-2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.898

> <PUBCHEM_SHAPE_VOLUME>
331.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$