53058371
  -OEChem-04262422153D

 57 60  0     0  0  0  0  0  0999 V2000
   -5.5289   -1.6061    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    2.0833   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -2.5259   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -0.6110    0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -3.0223   -0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.2370   -1.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -0.7725    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    0.6334    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -1.9794   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -1.6268    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    0.2292    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.1673   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -2.1670   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.7415    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -2.8774    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.0307    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.3764   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -0.2817   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9082    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552    1.6040   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310   -3.9923   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -0.2590   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    0.9230    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    3.9376   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    2.6331   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.4376   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    3.8001   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    0.9267    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -1.4339    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -0.2518    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    2.7057    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    3.4690    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    0.8913    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.4833    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.1625    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -3.1070   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.8203    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    0.5795   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -1.1780   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    3.0440    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    0.7074   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.6775   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552   -3.6404   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -4.3218    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -4.8412   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    4.8482   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    2.5271   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -2.3668   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    4.6021   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.8413    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403   -2.3515    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -0.2488    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    3.3933    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    1.9578    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    3.9495    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    2.8085   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    4.2396   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 28  2  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53058371

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
114
54
169
185
133
69
92
42
46
174
165
79
93
95
149
17
122
61
121
112
101
74
98
30
25
140
137
138
90
53
162
97
37
139
145
153
64
150
124
119
166
127
41
26
120
158
132
141
7
172
57
50
135
56
118
167
180
38
152
116
60
73
33
20
156
128
170
142
107
63
187
105
49
115
12
171
34
175
44
129
31
148
117
157
6
181
89
126
125
164
113
43
65
27
184
62
47
186
99
109
177
130
154
71
144
155
87
111
9
36
178
78
159
67
147
86
94
14
77
108
163
13
85
5
173
21
131
143
48
110
100
75
136
160
23
68
91
39
45
123
52
59
40
11
183
146
3
161
28
22
55
151
76
134
168
176
19
66
104
51
29
8
18
103
96
58
35
102
88
106
2
82
80
4
72
15
70
84
81
24
16
10
83
179
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.63
11 -0.15
12 0.09
13 -0.15
14 -0.14
15 0.39
16 -0.15
17 0.54
18 0.44
19 -0.15
2 -0.36
20 -0.15
21 0.06
22 -0.14
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.28
35 0.15
36 0.15
37 0.15
4 -0.48
40 0.15
41 0.15
42 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.63
50 0.15
51 0.15
52 0.15
6 -0.73
7 0.12
8 0.44
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
6 14 19 20 24 25 27 rings
6 22 23 26 28 29 30 rings
6 4 5 7 9 10 15 rings
6 7 9 11 12 13 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>
03299B4300000001

> <PUBCHEM_MMFF94_ENERGY>
96.6092

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18409728443862553844
10439779 11 18267300941874582568
10864689 126 17906176152946746308
12107183 9 18191015704495820226
12422481 6 18041001692017606012
12925494 130 18340200778645529504
13560911 43 18266186208872101920
14223995 32 18120368766280046332
14347332 77 18339079418619001121
14466204 15 18410294683976831584
15131766 46 14999141330015779999
15419008 42 18129100018116826190
15463212 79 18187933829221836595
16990366 60 17610915860778825659
16992779 147 16831241801587216425
17844677 252 18410298051062367178
19246450 95 18266723715877215650
21033648 144 18272658900384979045
21315763 129 18411702118916119386
21315764 268 18341334495345286928
21859007 373 17826230684033925060
21987440 362 17392754765671198436
23559900 14 17915478116155281806
2838139 119 18337384933704012509
32027 91 17841165350548937886
3459 39 18272360950177750986
3504750 166 18409443708694994607
4144715 1 18408893932002063794
437795 96 18410851023559554580
508706 21 18411694391938118797
513202 73 18262521510973047241
5283173 99 18411138017441912292
6086070 43 18337094714263473180
6697151 62 16986041077589258254
77296 10 18410015395007093130
9981440 41 18115880603101975123

> <PUBCHEM_SHAPE_MULTIPOLES>
625.99
17.34
4.96
1.29
19.18
1.73
-0.08
2.28
2.78
-7.83
-0.82
0.24
0.25
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1359.01

> <PUBCHEM_SHAPE_VOLUME>
339.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$