72856651
  -OEChem-04252403193D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.2137    1.1775    1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.4578   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    2.4230   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    1.4568   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.5954   -0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -1.8108   -1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    3.2045   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    3.3133    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    1.8164   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -0.7862    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    0.6647    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -1.3839   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    1.4340    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    1.3912    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -1.6041    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -2.7579   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.7648   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.2795   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -2.9783    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -3.5541   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.0103    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.6454   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403   -1.1992    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -2.0580    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    3.9471   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    3.4633   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    4.3292    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.1402    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.0763   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.8406   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    2.5544   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.1144    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    2.4616    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -1.1891    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -1.0571   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   -3.2144   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -3.5986    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -4.6216   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.6812    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -0.5007   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.4461    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -2.9982    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72856651

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.03
11 -0.01
12 0.12
13 0.62
14 -0.14
15 -0.15
16 -0.15
17 0.62
18 0.1
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 0.16
3 -0.73
31 0.37
32 0.4
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.62
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
1 6 acceptor
6 10 12 15 16 19 20 rings
6 5 10 11 12 14 17 rings
6 6 18 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0457B44B00000001

> <PUBCHEM_MMFF94_ENERGY>
67.8987

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17554869333758345495
1100329 8 18410014342692125963
12422481 6 18195274254748208947
12633257 1 18407762525582637862
12788726 201 18337685117859295408
13004483 165 18188199910898711920
13642711 20 17977371743037587301
14117953 113 18266459802171822268
14347332 77 18197211667308926607
14790565 3 18126289640969831169
15403338 16 16952523581553356691
17349148 13 18202571674123214037
17492 89 18193279808821375150
20626108 58 18337942515185391784
20715895 44 18339922606725145909
21315759 227 17754168996919199930
21315764 371 15195565727457620493
21781051 124 18261122906850828435
22113638 7 18409728456668139886
23559900 14 18272373096408489212
3004659 81 18333454231648866564
3027735 51 17979631243163676588
340366 18 18260548935256996973
3680242 22 18336271145499326131
44062 13 18334858329187490727
463206 1 18333450941329384610
5309563 4 16968024917209643650
6138700 20 18337955558732238955
633830 44 16878503552744567405
6433294 58 17907582776152655582
9709674 26 18193280912421650682
9981440 41 17252587288480304008

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
10.96
4.21
1.1
5.22
0.17
-0.1
4.34
-0.2
-0.8
0.86
1.02
-0.25
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.655

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$