45105765
  -OEChem-05012417373D

 84 89  0     1  0  0  0  0  0999 V2000
    2.8768   -0.3528   -3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    4.5418   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    5.5147    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -5.1460    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -4.4986    2.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -0.2015    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    1.1772    0.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    0.6749    0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4300   -1.9435   -0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -0.0079   -1.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8133    1.0430   -1.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8049   -1.2941   -0.8948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6268    1.3587    0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4943    2.4215    0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7235    3.7000   -0.5771 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1906   -1.9547   -1.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5984   -0.9271    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.0494    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.4760   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    2.3261   -2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    3.3460   -2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.7815   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    2.8247    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -2.2353   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    4.5404   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    3.6323    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    1.7976   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    4.8801    1.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5994   -3.0386   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -4.4588   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -2.8957    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -4.2395    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.0091    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -0.5154    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -1.6372    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    0.1322   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6050   -2.1115    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038   -0.3421   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2084   -1.4639   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0690   -1.2732   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0662   -3.1085   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6114   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    1.8005    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -2.3876   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -0.4739    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -1.8312    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.2525    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.4466    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.9982   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.1548   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.0885   -3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.7734   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.9804   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    4.2574   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -0.6142   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.9465   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    1.9578    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    3.4343    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -3.0749   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.7148   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -2.6566   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    5.4828   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    4.0285   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    3.9281    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    3.0164    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.8540   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    5.5826    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -0.5900   -3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    5.3302   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -4.8221   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -4.6660   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -2.0024    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    6.3113    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.7944   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -2.1569    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.0248   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -2.9878    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    0.1997   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296   -1.2873   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0070   -1.7635   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3233   -0.2380   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243   -3.9927   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3221   -2.9359    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0030   -3.3563   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 68  1  0  0  0  0
  2 15  1  0  0  0  0
  2 69  1  0  0  0  0
  3 28  1  0  0  0  0
  3 73  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 75  1  0  0  0  0
 36 38  2  0  0  0  0
 36 76  1  0  0  0  0
 37 39  2  0  0  0  0
 37 77  1  0  0  0  0
 38 39  1  0  0  0  0
 38 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45105765

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 0.28
14 0.06
15 0.28
16 0.14
2 -0.68
27 0.33
28 0.28
29 -0.28
3 -0.68
30 0.42
31 -0.14
32 0.71
33 0.54
34 0.09
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.1
4 -0.43
40 0.37
41 0.37
5 -0.57
6 -0.57
66 0.06
68 0.4
69 0.4
7 -0.51
72 0.15
73 0.4
74 0.37
75 0.15
76 0.15
77 0.15
78 0.15
8 -0.37
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
5 10 12 16 19 22 rings
5 4 29 30 31 32 rings
6 10 11 12 13 17 18 rings
6 11 13 14 15 20 21 rings
6 14 15 23 25 26 28 rings
6 34 35 36 37 38 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02B0426500000001

> <PUBCHEM_MMFF94_ENERGY>
145.0753

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17897738569650778298
10842051 180 18263100902652231468
11135609 149 18337935866798038301
11204353 107 18050020075130730666
11227150 75 18339355275821433939
11443803 9 15839590486137124008
11607047 403 18410005568828321306
11720765 8 18335422378389146433
12106331 60 18054506907696051014
12717326 68 18196094335498232542
131258 38 18261386806093999918
13636023 20 17458622268500583460
13782708 43 18041001735273772735
14068700 675 17970345915270943762
14118638 360 17845100752537404345
14150023 79 18125723628530745184
15320295 40 17896028858945077850
15392192 104 9943516437323914583
15419009 47 18117840998122949373
15968369 26 17898011484614730553
16990366 60 18336254666016221427
16993427 108 18337384929467333930
17324776 126 18264769857455139571
19315092 285 18059858320465402162
20721686 124 18048876591675082168
20775438 99 18121771996757477283
21049683 118 16555075722002207008
21360442 33 18336826485572928591
21895439 516 18262794216476885095
23559900 14 18187368774792143913
23569914 152 18042948897668339223
32027 91 18408885157658009411
3504750 166 17687747143002836490
397830 11 9871477526509833685
4066623 53 18113897174035482981
45266715 3 18264488558338531305
50009960 94 18340194216236285379
504843 32 17259624171504010968
513532 50 18115582794032776249
5219985 13 9439103352328870218
57527295 17 18268454419534759289
6058803 2 17757020834388232380
6679774 75 18121207952125440400
6697151 62 18200578234231565077
9831232 110 18190182467997594351

> <PUBCHEM_SHAPE_MULTIPOLES>
793.6
19.55
7.62
2.34
58.89
2.9
0.1
-30.25
2.46
-14
-3.61
-1.74
0.58
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1721.566

> <PUBCHEM_SHAPE_VOLUME>
430.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$