5282411
  -OEChem-04262415023D

 57 58  0     1  0  0  0  0  0999 V2000
   -2.5242    0.2876    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -3.3787   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.8886   -2.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.6826   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.7341   -1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7216    1.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9031   -0.8254    2.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2014   -1.5475    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1248   -2.7426    0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3677   -2.1363    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.7643    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    1.2169    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -1.9326    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.3679    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.6303   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -2.0210   -0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1156    2.8018    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -0.8187   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    2.9561   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    0.2492   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    1.6566   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    1.4860   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    2.5232    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.5487   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    3.7333    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.1450    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -0.7698    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.9959   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -3.4816    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -1.9806    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.8261    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.2175    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    1.0059    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.4891    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -4.0762   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    3.0565    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.0792   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -2.5724   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    2.1259    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.7748    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -0.3687   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -1.1719   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    3.3030   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    3.7328   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.1925    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.5820    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -3.6749   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.9496   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    1.1697   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.8212   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    1.3284   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    2.8489    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    2.0727    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    3.4438    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    4.2242   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    4.4628    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.3948   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 57  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  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 41  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
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282411

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.14
12 -0.06
13 -0.29
14 -0.29
15 -0.29
16 0.42
17 0.14
2 -0.68
21 0.06
24 0.66
3 -0.68
34 0.15
35 0.4
36 0.15
37 0.15
4 -0.65
47 0.4
5 -0.57
57 0.5
7 0.28
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 24 anion
4 14 17 19 21 hydrophobe
4 18 20 22 23 hydrophobe
5 1 6 7 11 12 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509A6B00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3213

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18114736165451637694
10928967 22 10735873959383472556
11374522 184 18126557062143551484
11552529 35 12253914752385088920
11578080 2 18334293197348673322
11725454 13 17315371227565199243
11756154 5 8934187835263085828
12633257 1 12324241629200244280
14251764 38 18410568458156639488
14932701 244 18410852183511213957
15575132 122 17975137849238723612
173720 79 15574714686193313681
17980427 23 17467044385635370315
1813 80 13542164100640368267
20429585 67 18272645796766812709
21033648 144 18197507431689121830
21095088 737 18341894103956511828
22907989 373 18335152993808326793
23559900 14 18127991715213929170
3117164 225 10809342209041860316
3187 122 17679328482762790520
3886686 26 9150889537919997557
4371632 12 17273679061438477368
574716 61 18058444314015459588

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
10.62
4.48
2.22
14.49
0.87
-0.22
9.53
-3.91
1.81
-0.36
-1.83
-0.29
3.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.665

> <PUBCHEM_SHAPE_VOLUME>
286.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$