54680837
  -OEChem-04262407313D

 46 47  0     0  0  0  0  0  0999 V2000
    1.4807    0.0345   -2.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.7015    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.6828    1.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.3475    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.2890   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.0763   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -2.5475   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139   -0.1167    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -2.5188   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    1.0934    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -1.4166   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188    0.9680    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.2761   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -1.6644    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.7676   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.5193    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580    2.1898    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    2.0016   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    1.4555    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    2.9408   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    2.6666    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -2.2200   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -1.4755    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.1804   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.3974   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    0.0813   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.7903    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -2.6841    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -3.4240   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -0.2316    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174   -1.0182   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -3.4836   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -2.4815   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    1.9948    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    1.2270   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    0.0729    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2816    0.8473    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2397    2.3189   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1685    2.0808    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7181    3.0987    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -0.8288    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.2507   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.2520    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    3.8880   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    3.3976    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.6511   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680837

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
57
124
62
100
107
64
23
85
86
90
153
78
32
134
160
26
20
115
80
114
147
2
67
81
71
104
141
155
53
83
50
89
9
139
61
143
110
112
8
72
158
27
162
106
63
75
82
146
66
84
93
6
38
121
148
34
92
68
7
95
103
91
159
39
46
70
119
149
116
161
19
45
56
138
87
111
98
42
97
47
14
21
11
13
137
120
25
122
29
88
129
140
37
94
99
102
15
3
113
108
30
59
52
10
16
69
150
55
22
157
154
79
105
31
43
156
142
17
49
118
40
125
163
28
96
151
36
5
33
60
101
130
152
12
65
144
24
128
77
117
132
136
41
4
35
54
145
44
18
133
109
48
51
131
126
74
123
127
58
135
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
11 -0.12
13 0.05
14 0.62
15 0.03
16 0.12
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.55
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.45
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 3 donor
6 15 16 18 19 20 21 rings
6 3 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15

> <PUBCHEM_CONFORMER_ID>
03425D0500000001

> <PUBCHEM_MMFF94_ENERGY>
32.0463

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17703515501033141835
12633257 1 15792289435410321098
12661589 4 11098153153746894273
13533116 47 17604432869605999211
13878862 14 18264471924457812037
13955234 65 18265057921280336867
13965767 371 18187638137259661654
14251740 57 8214144040772319237
14251764 38 18265615373606748505
14251764 75 18264210377681494093
14774955 27 18413386540907772327
15342168 16 18342737421180843959
155225 6 18337678628285348717
17810953 82 18410573985341608561
20626108 58 9439144043075924462
20715895 44 18413671309871464321
23559900 14 18267315235747679671
270888 7 18271524303185458857
2748010 2 17030724298344517398
2748736 6 18342171160161298833
2838139 119 17843958384944771792
3472631 163 18131349735135129453
34797466 226 14045443546118628235
44062 13 9510920145347890371
465052 167 11169917173874110921
5104073 3 18186522112216050563
58260988 393 17913764187986238503
59682541 52 16056613027218262957
7808743 9 18198621236081536578
960060 61 11312048855869221723

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
15.81
3.4
1.41
44.32
0.1
0.18
16.93
-3.97
-2.38
-0.14
-1.72
-0.15
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.901

> <PUBCHEM_SHAPE_VOLUME>
239.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$