146523987
  -OEChem-04242409533D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.9407    1.8599    0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063   -0.7907    0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.7279    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    1.3296   -1.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    1.1111   -1.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    0.6671   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.4822    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.7938   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    1.3669    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858   -1.0845    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.3102    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.6687   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.1787    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.4626   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -1.0628   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0532    1.2317   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.3841    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    0.8282    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.2659    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.5813   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    0.0191   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -2.5278    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940   -2.5428   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -0.2727    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377   -3.7064    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0216    1.1798    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930    2.5375    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -1.2088    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -1.3265   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.9692    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    0.3147    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636   -0.5905    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379   -0.6676   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   -1.0131   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    1.6131   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.7624    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.8970    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.0986    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.9515   -2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.0344   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -2.6568    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -3.1296   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869   -2.9833   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -4.7521    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151   -0.2700    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 24  1  0  0  0  0
  2 45  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  3  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146523987

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.2
11 0.08
14 -0.14
15 0.2
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.2
24 0.66
25 -0.18
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.21
40 0.15
44 0.18
45 0.5
5 -0.21
6 0.23
7 0.09
8 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 25 hydrophobe
1 3 acceptor
3 2 3 24 anion
6 11 12 13 16 18 19 rings
6 12 13 14 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08BBC75300000001

> <PUBCHEM_MMFF94_ENERGY>
60.7289

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12757143607015937221
10554248 39 13984660335268651178
10763959 59 11097859600842138142
11089746 13 16370727024153786484
117089 54 18046353204575122635
11796584 16 18340487738495722727
12633257 1 15195565732506973789
12643181 29 18411697700086082615
13103583 49 13901906722185464681
1361 4 18340488876636494262
13668630 136 18334017168126672095
13690498 29 17967245413250863557
13782708 43 18059290955707547526
14211702 104 18342466906333419062
14347329 18 11026061496159753271
14765038 42 14692577632378192191
14787075 74 16988555784797584740
14848160 23 18411979139832480564
14849402 71 13973097948184442954
14856354 85 14404894825776128317
14951699 99 11383849159770080555
15183329 4 14273456955486988708
15238133 3 11959731615800812899
15461852 350 18187367619456347918
17780758 139 17632301173112182339
19053607 189 8212772915835770783
190975 80 17489304234905067495
19377110 9 16487262070868778280
193927 3 17988932188876088053
200 152 17531534187062753708
20281389 69 11602831197917956684
20567600 247 18187081741247219594
20775438 99 17175742386992954979
21033648 29 8286196106897362518
21054139 6 18113053839604784466
21150785 3 17894351090210128480
21315763 191 18340217345136009393
21521239 73 17385442162968459266
21521721 280 15123215677155779762
21623969 137 17489593371887201943
21709351 56 14707223131302064145
21796203 349 16916233324421305051
21859007 373 13840259338715084230
22393880 68 17894903032352540613
2260408 40 13901922127653075677
23559900 14 18341883096013874505
23569943 247 17829609462420011690
23590187 135 18343867731860609941
2838139 119 15140679159487536781
3009799 131 16950285070800975276
392239 28 15267053727243485003
4073 2 17703796864177074840
4325135 7 17346310475986582172
4340502 62 18201997699780034510
439807 62 18336269033198569911
4938544 92 11167941368848763777
5104073 3 15050897348132284470
59755656 215 16009031615088399970
6009941 240 17917435277149213017
6086070 43 14418136265651967028
7495541 125 17346588656739013000
7970288 3 18412547635042803247
9862886 166 18343301482998005667
999808 66 18131634495725287863

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
18.94
2.49
1.56
1.69
2.47
-0.24
14.6
-0.02
4.95
0.31
-0.13
-0.63
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1033.114

> <PUBCHEM_SHAPE_VOLUME>
271.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
