73119625
  -OEChem-09042109053D

 60 64  0     1  0  0  0  0  0999 V2000
   -0.6140    2.7014    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    0.5595    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.9556   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949    2.0125    1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    4.6166    0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -2.0657   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    5.6624   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    5.0205    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -0.2498    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -2.3816   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.5641    1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    1.3991    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -3.3078    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -3.9413   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.5533   -0.6116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7562    1.5562    0.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5534    3.8526   -0.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2417    1.4190    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0562    3.5540   -0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2372    4.8003   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -0.1429    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -1.3462    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.4729    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.2969    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.5391   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.0257   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    0.2055    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.5684    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.3012   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.7862   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -2.3516    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -2.3436   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897   -1.4029   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -2.9950    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -2.9872   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -3.3129   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -2.3291    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -4.2302   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    2.7905   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    0.5695    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    4.4529   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.9881   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    3.0800   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    2.5999   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    2.0540    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    5.5101    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    6.4883   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -3.2621   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -2.1166    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -2.0930   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -1.8768    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376   -1.0696   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -3.2019   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.8314    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -1.4041    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827   -2.1252    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -2.7228    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -4.7294   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -4.9300   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -3.3151   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 20  2  0  0  0  0
  9 28  1  0  0  0  0
  9 33  1  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 11 23  2  0  0  0  0
 12 27  1  0  0  0  0
 12 54  1  0  0  0  0
 13 34  1  0  0  0  0
 13 37  1  0  0  0  0
 14 36  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 31 34  1  0  0  0  0
 31 49  1  0  0  0  0
 32 35  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 53  1  0  0  0  0
 37 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 38 58  1  0  0  0  0
 38 59  1  0  0  0  0
 38 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73119625

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.36
11 -0.57
12 -0.53
13 -0.36
14 -0.36
15 0.28
16 0.28
17 0.28
18 0.56
19 0.34
2 -0.36
20 0.66
21 0.09
22 0.05
23 0.47
24 0.09
25 0.08
26 0.03
27 0.08
28 0.08
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 -0.15
33 0.56
34 0.08
35 -0.15
36 0.08
37 0.28
38 0.28
4 -0.68
44 0.4
45 0.4
46 0.4
47 0.5
48 0.15
49 0.15
5 -0.68
50 0.15
53 0.15
54 0.45
6 -0.16
7 -0.65
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 20 anion
5 9 10 28 30 33 rings
6 1 15 16 17 18 19 rings
6 24 25 27 28 29 30 rings
6 26 31 32 34 35 36 rings
6 6 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
4

> <PUBCHEM_CONFORMER_ID>
045BB78900000001

> <PUBCHEM_MMFF94_ENERGY>
134.6228

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.064

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17758705599497142897
10688039 33 18339922731258709054
11488393 25 17685207674995797225
11578080 2 16987411257348899274
11991303 11 18116715101629521327
12160290 23 18198039431453788547
12422481 6 18130240340366171059
12522641 126 17189520405613437599
12788726 201 18261383443107960931
13540713 4 18059844062002017762
13690498 29 18269856271786248102
13757389 114 18265626385464993980
140371 6 17976538643646128706
14508225 48 18338791338004000071
14556957 393 18189069727701482966
14675019 173 18262812868727586491
15082195 135 16972775886058806463
15198563 99 18410290315588942999
15276724 80 18270403914117159582
15775530 1 18200012015628086362
15876981 60 18187655708287075828
16993438 75 18339081484577950267
1813 80 18126861609726884902
18365409 1 18337666404934395797
20101258 96 18336553810229275211
20775438 99 17765668698660409557
21033648 144 18272084947416454472
21033648 29 18123460580451101360
21133410 90 17131827729655408483
2132832 1 18041571337893743582
21641784 216 18265349450769310148
21703447 108 18268975640213018162
23559900 14 18059571335979320378
24771750 20 16818272528791103140
3103668 31 18336254679364626093
376196 1 17105380870485510680
4046055 25 18128528465297139575
4058900 60 17617383878865786272
4394409 98 16970289344918361030
4409770 3 18340487764408405895
4461854 278 18196951989607650593
46194498 28 17614818027408100015
508706 21 18339636725365391844
513202 73 18411985766888631050
6700243 42 17913246189080773190
9981440 41 17612312952723980305

> <PUBCHEM_SHAPE_MULTIPOLES>
699.85
11.85
7.64
1.61
18.55
9.49
0.12
-12.31
-1.18
-10.13
-2.95
-2.13
-0.65
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1552.933

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$