6441269
  -OEChem-05052402543D

 54 56  0     1  0  0  0  0  0999 V2000
    3.7282    0.5111   -0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.3365    0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    3.3043   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -1.2485    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -0.2101    2.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    2.1091   -2.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -3.0261   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.4302   -1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -3.1354   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046    0.8930   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0167    3.0291    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.9477   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0715    1.4507    0.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1668    1.8514   -0.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4420    0.0899    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9485    0.0846    0.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7648    2.2313   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -1.4564    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -2.3506   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.7633    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -2.5533   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -0.9657    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -1.8609    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -2.0566   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.9116    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.0390   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.0289    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -0.0472   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    1.0881    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013    0.9635   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    2.0989    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059    2.0366    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    1.3597   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    2.1812    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.5156   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.6994    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    0.7516    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.5633   -3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.2621   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636    2.2122    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.8351   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    0.4812    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.1917   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -0.0837    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.4382    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -3.8418   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -3.5249   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.0334    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.9822   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918   -0.8822   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.1666    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    2.9267    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6322    0.0839   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6394    3.6860    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 46  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441269

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
192
71
165
64
174
42
191
4
197
187
66
61
190
16
149
211
55
95
134
125
161
39
117
127
23
43
48
58
213
89
59
27
107
208
19
65
121
118
150
2
92
99
193
69
7
10
30
177
122
209
21
137
195
114
76
104
130
123
24
160
25
207
77
88
83
200
155
36
202
81
129
145
167
196
63
32
189
112
86
20
26
203
146
106
46
151
210
13
9
148
96
35
205
140
152
206
159
101
3
138
12
141
181
204
128
6
22
54
80
49
18
142
126
179
68
194
67
91
72
5
73
139
14
90
172
40
173
175
97
157
163
45
120
109
8
176
85
214
170
28
144
98
158
56
110
103
162
119
185
132
131
33
11
135
51
178
94
82
113
168
17
186
75
41
154
70
47
166
164
105
34
60
108
15
100
169
147
180
198
124
133
116
84
31
79
93
136
212
52
183
171
29
143
102
111
188
184
44
153
78
50
53
57
199
156
74
182
37
201
87
115
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 0.09
24 0.47
25 -0.14
26 -0.18
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.36
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.45
47 0.45
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
53 0.45
54 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
199

> <PUBCHEM_CONFORMER_ID>
0062493500000001

> <PUBCHEM_MMFF94_ENERGY>
107.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13118274868074711615
10554248 39 18199735965243270631
10673678 19 18272657826712142431
10816530 90 18041292006152985214
11578821 258 18053375794195478264
12013929 112 18339376193045083838
12342043 65 14491573605676822034
12422481 6 17749103409030767997
12661589 4 9655282714295673789
12975358 362 18191887638876826593
13248334 5 18124032330328918271
14117953 113 18413393125161300052
14294032 229 18129666442942311407
14394314 77 18187929555060068372
14747282 540 18339642244019585500
14931854 50 17275385378861518907
15183329 4 18131354115997029521
15840311 113 18260829280446123655
17134984 74 13254795746132194868
18393751 57 18187086118900133995
19302320 297 18187370942891454324
20715895 44 18411704300775381926
21298829 104 18410857676432078549
22033318 11 18114173125694352200
22122407 14 17969512686871899760
25269216 80 16486674983884904397
2748736 6 18411979161497246925
2838139 119 18270677691947947266
312425 54 16225764142350464275
3918712 181 18201432580151438801
392239 28 16515683385626684867
397830 11 17240778310680897827
4073 2 18411418385452113531
45377200 153 14548154625003931325
465052 167 11241971464650126386
5104073 3 17313666061055827210
5718773 13 8646765595619897713
5911458 16 18407760348002966257
636775 8 11170181014105520960

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
22.7
3.8
1.6
26.4
0.64
-0.25
-23.72
2.75
-0.81
-1.52
-2.05
-0.5
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1280.49

> <PUBCHEM_SHAPE_VOLUME>
323.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$