146152972
  -OEChem-06142410173D

 54 56  0     1  0  0  0  0  0999 V2000
   -1.8880    1.4004    2.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -0.9463    1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    1.3829    0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.3947   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484    1.3172   -0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    1.5171   -1.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -0.5956   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.2913   -0.9089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1670    0.4678   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.6340   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.7255    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.7010    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    0.7718    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.8785    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.2488    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.9502   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.2018   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.6782   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.1619   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.3586   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -1.7854    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.5942    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -0.9864    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619   -3.1688    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.4867    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -0.1969   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306   -4.3004   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.6691   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    1.7915    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    2.7214    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    1.0893    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -0.2440    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.0036    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    1.7135    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.0843   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    1.6387   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762   -1.3992   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -0.9901   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3348   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    3.1670   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    2.6117   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.1940   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.8068   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270   -1.3353    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -1.7884    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -0.3406   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328   -0.7506    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936   -2.7936    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -3.0499    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -2.7797   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    0.8798    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674   -0.4582    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -0.3923   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -5.3042   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  3  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152972

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.33
11 0.3
12 0.26
13 0.09
14 0.06
15 0.57
16 0.09
17 -0.24
19 -0.15
2 -0.57
20 -0.15
21 0.2
22 0.71
23 0.3
24 -0.2
27 -0.18
3 -0.66
4 0.05
42 0.15
43 0.15
46 0.37
5 -0.21
54 0.18
6 -0.21
7 -0.73
8 0.48
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 4 cation
1 7 donor
3 23 25 26 hydrophobe
5 4 10 17 19 20 rings
6 3 4 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E0C00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0734

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16630231538496807018
10498660 4 12973877161566319869
10670039 82 11169910598116104975
11135609 99 18272368728073347510
11497681 19 18334857170200961610
117089 54 17828207924423653731
11796584 16 18413389809362014705
12166972 35 18334577996714265765
12643181 29 18413106148526590159
13165053 68 18121501517091404742
13540713 4 15431472604381120449
13782708 43 18411699855558005874
14040221 8 18341051809658226237
14068700 675 18334858316287342781
14251751 18 18341050817730737911
14341114 328 12103570766876953351
14849402 71 13254210831943226378
15183329 4 14851606561486798309
15510800 12 18060142063786400423
15849732 13 17894634725708512798
16994733 274 10159691396374830862
19303781 99 18193830664679803751
19377110 9 13398631697637008717
19611394 137 17704070737494428994
20642791 268 12679189336297228361
20775438 99 17392475907025356891
20982279 24 16844470258357278702
21223535 225 15502647170659802087
21756936 100 9583511002092642881
21781051 124 17418384580379670790
21796203 349 16701185342602502867
22122407 14 11311766323972321455
22224240 67 15625928821250314484
23559900 14 18342167903774443777
2747138 104 17346883343061227176
2838139 119 8069735291402434410
3004659 81 15864079754092543220
3009799 131 15791737378148154980
3178227 256 16487253271140126218
392239 28 14548734006468322723
397830 11 18129369552894718608
4073 2 17345766170032213409
437795 139 18336263543977073875
439807 62 18337675325829576747
44062 13 18409167736699277517
465052 167 18060418019539951872
5718773 13 18341611572771793819
5758199 1 13830125088227912628
59755656 215 15502379976823844232
59755656 520 10231742375794071812
6009941 240 18201999885876449953
9689198 14 9799686017689342018

> <PUBCHEM_SHAPE_MULTIPOLES>
519
21.07
3.09
1.63
6.01
3.25
0.16
19.57
-0.75
-6.33
0.17
0.74
-0.72
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.571

> <PUBCHEM_SHAPE_VOLUME>
296.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
