13878419
  -OEChem-04242412543D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.1939    1.2420    0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498   -0.7026    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -2.1806   -0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.3458   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    1.7884   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    0.3071   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    1.8542   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9045   -1.1105    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152   -1.1457    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    3.2952   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -2.5685    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.6358    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.4117   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    1.0716    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -1.0306   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.4528    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.5983    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -1.2445   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.2165   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -0.1532    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    2.3340    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    2.2819   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    0.7915   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    0.8934    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.3411   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -1.6877   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -1.6069    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -0.5442    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333   -0.7014   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    3.8177   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    3.8437    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    3.3346   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347   -3.0258    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9931   -2.5724    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959   -3.1910   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.7740   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.8900    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -1.8507   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    0.8209    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -1.1447    0.4545 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 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  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
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13878419

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
203
70
7
137
111
194
120
60
187
19
29
182
146
11
64
129
154
59
109
81
102
40
112
143
79
165
42
32
199
141
126
186
133
6
31
169
140
197
180
52
115
188
132
98
156
18
56
114
107
179
3
192
63
174
82
80
117
99
153
74
67
184
75
14
196
201
189
155
150
200
177
103
202
100
13
138
16
170
167
44
26
23
77
41
61
110
152
89
9
87
125
164
105
136
55
36
72
162
28
20
123
139
168
4
190
58
93
69
191
172
88
45
54
118
39
71
128
62
173
130
198
51
163
76
113
148
101
53
86
147
35
84
96
57
119
160
10
193
97
66
94
161
116
73
171
37
85
48
2
145
38
33
144
159
83
24
47
91
185
50
127
8
181
142
43
25
34
122
158
46
65
183
30
135
149
15
27
121
166
68
22
131
195
178
90
78
124
151
49
92
157
17
175
176
106
104
134
12
108
5
95
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.63
2 -0.65
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
40 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
5 4 5 6 8 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D3C49300000001

> <PUBCHEM_MMFF94_ENERGY>
40.1724

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12623949 98 17988655068479433614
12633257 1 15985099747760950453
13103583 49 15985097540079091253
13402501 40 18412265034510471455
13464513 79 18409728495407059539
13533116 47 18198625626419198441
13740256 8 18407760352666815213
13955234 65 18057878237420896704
14123256 34 18187089490275414003
14178000 29 18408042926949756749
14251764 30 18334857225571066071
15238133 3 12751234839400876514
18222031 100 18261109690561153577
18335252 98 18272654533384739070
193927 3 18187369878656644481
19784866 240 18409173234046517177
20374829 77 18335417942088460033
20388580 30 18114185276151908509
20621476 21 18201447921769007206
20645477 70 18043807800801233141
20871999 31 17895469224937900245
21054139 6 17749106656516842362
21267235 1 18341618113521214806
23402539 116 17968938578757103476
23557571 272 18195805176439777476
270888 7 9655581799213394963
2838139 119 8070029939476436379
3004659 81 17749388196023167359
3421961 26 18338797944096432193
351380 3 18335417989502165283
465052 167 18272936028828542270
5104073 3 18059285449295555288
59682541 35 18272077328197193682
59682541 52 13551735323827887795
636775 8 17986684667325389790
7495541 125 18413386519332897408
77188 2 18410575128325986829
7970288 3 18408322203151410907

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
14.92
2.73
0.92
16.39
1.17
-0.07
-15.43
-1.46
1.45
0.54
-0.6
0.05
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.411

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$