45105759
  -OEChem-04242400563D

 80 85  0     1  0  0  0  0  0999 V2000
    2.7498   -0.2553   -3.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    4.4939   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    5.5409    1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -5.0385    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -4.3834    2.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -0.3788    2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5223   -2.2230   -1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    1.0766    0.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    0.5438    0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    0.0707   -1.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5935    1.0819   -1.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6417   -1.2310   -0.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527    1.3697    0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1794    2.3922    0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3932    3.6898   -0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0547   -1.8437   -1.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3799   -0.8922    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    0.0440    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.5958   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.3829   -2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    3.3639   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.6395   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.7708    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -2.2007   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    4.5599    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    3.6089    2.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.7310   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    4.8748    1.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4700   -2.9278   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -4.3528   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -2.7808    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -4.1267    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -0.1780    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -0.7167    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -1.8658    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -0.0739   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7819   -2.3722    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -0.5801   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3748   -1.7292   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0649   -3.4013   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.6261   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.8358    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -2.2614   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.4168    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.8103    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    0.2300    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.4774    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    1.2635   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    1.1436   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    2.8573   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    2.1617   -3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    4.2901   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    2.9753   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.7693   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -0.4686   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    3.3493    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.8912    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -3.0537   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.7100   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -2.6012   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    4.0810   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    5.5120   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    3.0220    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    3.8847    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    1.7914   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    5.5484    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -0.5180   -3.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    5.2952   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -4.5930   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -4.6873   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -1.8840    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    6.3486    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.6707   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550   -2.3823    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089    0.8383   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -3.2684    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -0.0719   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837   -4.2531   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3613   -3.2273    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9752   -3.6530   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 67  1  0  0  0  0
  2 15  1  0  0  0  0
  2 68  1  0  0  0  0
  3 28  1  0  0  0  0
  3 72  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 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  0  0  0  0
  9 33  1  0  0  0  0
  9 73  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 41  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 42  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 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  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 74  1  0  0  0  0
 36 38  2  0  0  0  0
 36 75  1  0  0  0  0
 37 39  2  0  0  0  0
 37 76  1  0  0  0  0
 38 39  1  0  0  0  0
 38 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45105759

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
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 0.08
4 -0.43
40 0.28
5 -0.57
6 -0.57
65 0.06
67 0.4
68 0.4
7 -0.36
71 0.15
72 0.4
73 0.37
74 0.15
75 0.15
76 0.15
77 0.15
8 -0.51
9 -0.37

> <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 acceptor
1 9 donor
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>
40

> <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>
02B0425F00000001

> <PUBCHEM_MMFF94_ENERGY>
136.612

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17969793968839131138
10842051 180 18263380187137663812
11135609 149 18337933676449048445
11204353 107 18049736409641571318
11227150 75 18410848833347864403
11497681 19 18267875982677985142
11607047 191 17270030976168072640
11607047 403 18337945784288481154
11720765 8 18407759252849583061
12106331 60 18127125265469918846
12717326 68 18195811773831524926
131258 38 18261947565461171526
13636023 20 17530958047417266572
14068700 675 18042683888973969802
14118638 360 17772761696470854169
14150023 79 18125721442260490224
14400156 147 18189322481725313577
14910700 183 18268986673931364376
15392192 104 10087636023483445151
15419009 47 18116995478023571349
15968369 26 17825950605043041115
16990366 60 18336253579452870571
16993427 108 18337102367837517130
17324776 126 18264768766596769387
19315092 285 18131354081251786330
20721686 124 17975974581128119332
21049683 118 16483018136385402112
21360442 33 18336825399009564751
23559900 14 18187929530080483001
23569914 152 18043509648640787567
244849 19 18264467608053252621
32027 91 18410288125931308595
3504750 166 17759802546512504386
504843 32 17187564386837583240
513532 50 18115863178177425545
5223283 242 18187652406143422941
57527293 21 17976841795765887052
57527295 17 18268453333097878969
6058803 2 17829357712900991212
6677587 24 16882447634138968605
6679774 75 18049430742063441120
6697151 62 18200857518875136181
9831232 110 18190182480988147187

> <PUBCHEM_SHAPE_MULTIPOLES>
772.13
17.69
7.76
2.27
49.29
3.32
-0.05
-30.86
0.93
-10.96
-3.72
-2.22
0.73
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1680.917

> <PUBCHEM_SHAPE_VOLUME>
416.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$