56593282
  -OEChem-04192419073D

 64 67  0     0  0  0  0  0  0999 V2000
   -5.0126    1.2972   -1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    3.7570   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    2.4340    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    0.0867    0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    1.0888    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.8648    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -1.7529    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -0.2797   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    0.5006    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.8075   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    1.5720    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.5227    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.5417    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.2679    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -2.4058    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.4135    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -3.8909    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -4.6560   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718    0.6522   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.1225    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    1.6687    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    0.3440    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    2.4008    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    0.0987   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    1.7374    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -6.1655   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -4.3239   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401   -0.6760    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981   -0.5655    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    1.3608   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    4.3565   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    2.6673   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.2390   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.4014   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.9157    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.3846    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.4784   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.7260   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.4843    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.8575    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -4.2106    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -4.1715    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -4.3696   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.2383    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.1451    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.1584    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.1442   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -6.7124   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -6.4265    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -6.5165   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -4.9011   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -3.2644   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -4.5564   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.1939    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -0.9971    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    1.9071   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9675    1.9306   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645    0.3643   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    5.4382   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    4.1830    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    4.0457   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    3.2388   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    3.2484   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    1.7188   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 28  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593282

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.37
11 0.37
12 0.41
13 0.1
15 0.48
16 0.31
17 0.14
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.28
31 0.28
32 0.28
4 -0.84
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.84
54 0.15
55 0.15
6 -0.62
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
3 18 26 27 hydrophobe
3 4 6 12 cation
3 6 7 15 cation
6 13 19 20 24 28 29 rings
6 14 16 21 22 23 25 rings
6 4 5 8 9 10 11 rings
6 6 7 12 14 15 16 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>
4

> <PUBCHEM_CONFORMER_ID>
035F8B8200000003

> <PUBCHEM_MMFF94_ENERGY>
149.818

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17914923966430892851
10835480 77 18260541209228237069
11062273 19 18263925441488013870
11135926 11 18413389830409576907
11181472 205 18200599069724696313
11421498 54 17918002641569112840
11719270 70 18410848863617662306
11991303 11 18120385495509447782
12107183 9 17551525340613231897
12236239 1 17847066588136333913
12730499 353 18334861631996138576
12788726 201 17274553048675662097
13009979 54 17343222913875264410
13583140 156 18334572434963680869
13785724 45 17695639450199004807
13911987 19 18338802315761482644
14068700 686 18333732394599734797
14294032 229 18046631376462200750
14790565 3 18123472940801917819
15183329 4 10375606884161462329
15219462 58 17977424635449151545
15419008 42 17970607624760458413
15484559 13 18341894087346608750
16989378 47 17559124164014732598
16991971 28 18121779431604745314
17492 89 18125724487429103019
19315958 150 18338249211128190235
19319366 153 18201432610146838322
20028762 73 18272654541420720518
20775438 99 17543026170911672060
23559900 14 18190456070051085187
255183 451 17913778214716450262
3103668 31 17834679670516432038
3178227 256 18408609179970068088
38695281 34 18339359768594056282
4015057 19 18265039255441625709
4073 2 18040157314659363161
4144715 1 18189911833576595409
4403749 210 18120651598365676248
5309563 4 17979637827644388462
6669772 16 18271818938495879006
6695519 79 18270126849918843155
9658208 31 18055353793800198616
9777508 108 17908139137815857066

> <PUBCHEM_SHAPE_MULTIPOLES>
621.01
14.77
6.09
1.54
18.32
9.28
-0.59
-8.58
-1.66
-11.88
-1.79
2.65
0.1
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.406

> <PUBCHEM_SHAPE_VOLUME>
343.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$