59875051
  -OEChem-04262402133D

 61 62  0     1  0  0  0  0  0999 V2000
    4.5553    2.7921    0.8111 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -4.3757   -0.6209 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.7160    1.2318 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    1.1094   -0.8316 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.0225   -1.1385 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -2.5518    0.9691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    2.1894    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.1838   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    1.9355    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    3.7866   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -5.3088    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -4.2386   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    3.4754    2.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -4.8801   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.3587   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -0.6453    2.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    2.4656   -1.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0124    3.5736   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.5711    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8183   -2.0186    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.6819   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    3.0716   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -2.2172    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.0320   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -0.4257    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.0213   -1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    2.6569    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.1420   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -2.0544   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -2.5629    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -2.5831   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.5566   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    2.1921    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    1.6421    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -2.2373   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.7460    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -2.7756   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    1.7773   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    4.3219   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    4.1312    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.2810    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -2.3336   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -2.6968    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    0.0534   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    3.7291   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972    2.2317   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.5635   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    3.3391   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    2.7000    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.7903   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -2.6906    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.5238   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.8759    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -2.1099   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -3.0164    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.8665    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842   -0.5927    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470    2.3632    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    4.5474   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -6.2676    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -5.0049   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 37  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  2  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 25  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 32  1  0  0  0  0
 26 48  1  0  0  0  0
 27 33  2  0  0  0  0
 27 49  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 50  1  0  0  0  0
 30 36  2  0  0  0  0
 30 51  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59875051

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
15
70
5
62
35
155
40
98
140
76
58
32
174
117
167
166
33
173
175
133
171
66
13
165
6
47
156
55
57
153
152
91
189
77
71
67
159
75
105
2
108
73
106
20
125
88
126
61
21
37
183
182
84
113
82
186
95
132
109
138
137
118
83
172
90
51
141
164
12
23
131
52
19
128
184
24
96
54
176
111
3
94
148
169
151
64
146
163
120
79
104
42
39
34
74
110
185
22
59
178
44
4
123
8
129
38
46
100
85
69
177
78
68
180
112
26
161
158
124
36
188
142
60
92
7
122
17
149
27
18
170
116
10
135
144
45
89
107
63
160
72
53
134
154
14
11
139
181
143
168
28
86
162
179
49
150
48
101
145
130
99
136
93
56
97
31
187
9
30
127
114
25
29
87
50
16
121
157
43
103
147
41
80
119
102
81
115

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 1.24
10 -0.77
11 -0.77
12 -0.77
13 -0.7
14 -0.7
15 -0.73
16 -0.8
17 0.06
18 0.14
19 0.36
2 1.24
20 0.14
21 0.57
22 -0.14
23 -0.14
25 0.57
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 0.82
35 -0.15
36 -0.15
37 0.82
4 -0.34
44 0.37
48 0.15
49 0.15
5 -0.34
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.37
57 0.37
58 0.5
59 0.5
6 -0.34
60 0.5
61 0.5
7 -0.57
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 donor
1 16 donor
1 24 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 9 10 13 anion
4 2 11 12 14 anion
6 22 26 27 28 32 33 rings
6 23 29 30 31 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03919EEB00000001

> <PUBCHEM_MMFF94_ENERGY>
9.1523

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.199

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 16959006186030302021
10939801 23 17972881646656545264
1100329 8 17834401116238015629
11513181 2 18272079449183382095
12156800 1 11317386765404117813
12422481 6 18191840419593755664
12522641 33 18116412784327355149
13122387 1 18337108947816591301
13402501 40 18338801225039814337
14114211 80 18125178266014116017
14647877 51 18266456512543487870
15264996 44 18272095950716849638
15274700 242 17680681999500971712
15297060 5 18127139782084612072
15320294 125 17897141719720774576
15444296 8 15792555474696408175
15968369 26 18192413192116595324
16110190 28 17974571600233538697
16112460 7 18125735714252575729
20764821 26 18190459359901146557
21344244 246 18339350977487358255
22113638 7 17688867961598864031
229767 44 18121774191290073632
238918 7 18341046419457256700
4403749 210 18193533775060400584
5171179 24 18267023856190541287
5265222 85 18192720166061486764
5385378 56 18341907311218350251
9961470 85 18194398892968754801

> <PUBCHEM_SHAPE_MULTIPOLES>
683.13
11.11
7.74
1.62
4.95
6.07
-0.04
-4.74
3.4
-7.82
-1.85
0.27
-0.35
3.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1412.526

> <PUBCHEM_SHAPE_VOLUME>
396

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$