46367592
  -OEChem-04242408163D

 63 66  0     0  0  0  0  0  0999 V2000
    0.3906   -1.8142   -0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.0258    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -0.7095   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.3169   -0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.7255    0.9912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   -0.2088   -1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.2513   -0.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    1.5863    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.1082   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.4403    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.7199   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.7607    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.5223    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -1.4013    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.0259   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.6660   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.3733   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    1.4051   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    3.0059    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -2.6807    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -1.5364   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    0.6276    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    0.0251   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -2.4388    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.9011    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    4.0721    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -3.7182    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -3.5973    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749    2.4665   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.4179   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3598   -1.6986   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    0.4655    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -2.6266   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    1.8849    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9439   -0.6976    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.9217   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.8194   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.5895   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.6442   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    3.1487    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.5812   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.7877    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.4742   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -2.4286    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    4.7287    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    5.0316    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -4.6196    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -4.4059    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    2.2621    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    2.4866    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    3.4626   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    1.2298   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.3853   -3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    0.6423   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301   -2.5979   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986    1.2351    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -2.2872   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -2.9457   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073   -3.5128   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.7442    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    2.2407   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    2.6969    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9540   -0.8239    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 20 42  1  0  0  0  0
 21 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 32  2  0  0  0  0
 22 34  1  0  0  0  0
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 29 49  1  0  0  0  0
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 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 35  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367592

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
164
97
75
72
49
26
51
30
118
159
145
105
14
80
109
155
106
93
169
129
110
39
100
101
32
113
166
50
57
131
162
43
146
154
143
167
120
137
15
16
158
34
141
121
27
152
31
18
79
161
82
61
140
115
7
45
156
165
125
36
130
133
147
88
89
44
87
71
64
42
40
104
103
171
66
153
46
124
22
157
90
20
119
52
134
2
142
96
11
135
86
55
81
37
68
114
98
58
83
92
132
69
54
3
108
33
12
23
13
170
149
138
67
62
148
107
60
70
144
47
94
95
163
160
123
63
65
77
10
150
122
126
85
35
5
136
4
19
102
91
128
25
73
168
6
21
111
78
74
84
116
127
24
59
41
117
53
17
9
56
48
139
28
112
99
151
29
38
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.36
11 0.63
12 0.18
13 0.09
14 0.12
15 0.57
16 -0.15
17 0.12
18 0.06
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 -0.14
23 0.57
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
31 -0.15
32 -0.15
33 0.14
34 0.14
35 -0.15
38 0.15
4 -0.48
40 0.15
41 0.37
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.63
55 0.15
56 0.15
6 -0.55
63 0.15
7 -0.55
8 0.12
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 18 29 30 hydrophobe
6 13 14 20 24 27 28 rings
6 17 21 22 31 32 35 rings
6 4 5 8 10 11 12 rings
6 8 12 16 19 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02C3836800000001

> <PUBCHEM_MMFF94_ENERGY>
128.1938

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 16878216493893128124
10299344 5 18410856551509226319
10622 236 17682944510224673346
10675989 125 18338234998670586988
11135609 187 18187370960852039100
11828042 200 18265065789084617485
12107183 9 18272370825056546889
12144603 126 18339372877214403121
12516196 113 18412539895110419747
12788726 201 18270962315441615248
13540713 5 18193002509064105224
13617811 41 18334573594647945076
13782708 43 17386276576615297891
13899415 154 18343585144049636641
14114211 68 18187378644806306102
14767858 380 18335425681735611284
14849402 71 18339927121068674489
15439362 3 17981043338549428872
15475509 8 17704081706687915724
15685185 35 17898022471748560708
15776043 110 18341908372787150081
15911013 46 18190736634806796539
15927050 60 17910948372560073076
16992787 43 18338804532254796772
17492 89 17979068293780370082
18681886 176 17703225230216479879
19315092 285 17242717711537375274
19319366 153 18260821605862454570
21049683 271 18334861657877329429
21781055 127 16486435247679956867
21792964 463 17896907385989393444
22950370 63 18339917126299591739
23516275 137 18198083420684232339
23522609 53 18267606648851126857
23559900 14 17968375771101650387
24771293 8 17773293829369015720
4073 2 18188773971848054387
4093350 32 16558746867205211368
437795 51 18260833742880058608
44880168 125 16988554654899563574
5104073 3 18131070485579375299
6058803 2 17975701589428743224
9962374 69 18129936906266180919

> <PUBCHEM_SHAPE_MULTIPOLES>
682.75
20.16
4.48
1.54
17.48
0.94
0.42
-6.33
6.63
-4.16
-2.2
-1.61
-0.1
-4.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1481.54

> <PUBCHEM_SHAPE_VOLUME>
370.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$