51594998
  -OEChem-04242423303D

 60 63  0     1  0  0  0  0  0999 V2000
   -4.2655    0.1457   -2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    0.2809   -1.2632 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0776    1.1875   -0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.5823   -0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -1.5355    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.4068   -0.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.2719    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    0.6155   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.7596    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    1.6514   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.6402   -1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.7291    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.5724   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    1.1263   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    2.8857    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -0.1136   -0.8297 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6272    0.4878   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -1.5651   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    1.6799    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    3.4395    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    2.8365    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.2945   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -0.4489   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -0.3800    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.1776    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    0.0294    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -3.2448    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064   -2.4564    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.0645    2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -3.3940    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.1666   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.1985   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.4918    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    1.0168   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.3161   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    1.6286    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.3110    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    1.8305   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    2.6054   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.6554   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -0.3448   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    3.3728    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.4517   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.3204   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -2.4415   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404    1.2396    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    4.3413    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    3.2700    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.6832   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -1.3604    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    0.3306    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0521    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707    1.0179    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -0.6715    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -3.9585    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1867   -2.5276    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7133    0.3604    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648    0.7833    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -0.9201    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712   -4.2181    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  2  0  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
51594998

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.68
10 0.37
11 0.65
12 0.1
13 -0.14
14 -0.14
15 -0.15
16 0.57
17 0.16
18 0.16
19 -0.15
2 -0.96
20 -0.15
21 -0.15
22 0.17
23 0.48
24 0.14
25 -0.15
27 -0.15
28 0.16
3 -0.84
30 -0.15
31 0.45
4 -0.62
42 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.4
5 -0.62
52 0.15
55 0.15
56 0.15
6 -0.62
60 0.15
7 0.5
8 0.5
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 29 hydrophobe
1 3 cation
1 4 acceptor
1 6 acceptor
3 4 5 23 cation
6 12 14 15 19 20 21 rings
6 2 3 7 8 9 10 rings
6 4 5 13 17 18 23 rings
6 6 22 25 27 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031346F600000001

> <PUBCHEM_MMFF94_ENERGY>
90.2314

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.978

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17775559841529779868
11146346 171 18202010933191744654
12616971 3 17459206139071028924
12760667 363 18338244868605250743
13631057 29 18408606984999368171
13782708 43 16877940504597170420
14068700 675 18263087776678345135
14211702 104 18335431149066156838
14461889 52 18272931618593552330
14659021 117 18131058364691289287
14844126 61 18272092704116958575
14866123 147 18338815463874532187
15183329 4 17458067084107041666
15519825 34 18260539061717891074
1768 4 16558459894933794578
17780758 139 18410578379541240157
19611394 137 18202282533199534082
21130935 74 18338515241165451922
21814621 53 17988368049232634450
21987483 16 17678178402923268304
23559900 14 18338795719277103009
312425 54 18338238137995501730
32027 91 17829887634039370166
329604 57 18337403745644691431
3418910 222 18270130123033003744
3504750 166 17896592882903144332
376196 1 16622384109108823173
397830 11 18202282511719279554
4015057 19 16081665485519633420
4073 2 18342184315202781102
4144715 1 17985560965765938424
4280585 95 18113613508556392213
484985 159 18335150817209740179
5080951 261 18335686243894169703
5104073 3 18200032833530053442
5109719 28 17417805202234461864
531348 171 16805593738193970943
5364581 5 18131626820460832184
57035037 87 15482682230966510019
6695519 79 17060069154840003150
6712543 237 18189608355334461570
9961470 85 18049730616089067071

> <PUBCHEM_SHAPE_MULTIPOLES>
586.61
20.83
3.48
2.06
41.79
0.15
-0.03
7.97
-12.03
-9.38
-2.14
2.74
-0.37
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1246.359

> <PUBCHEM_SHAPE_VOLUME>
324

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$