57397989
  -OEChem-04232417423D

 67 71  0     0  0  0  0  0  0999 V2000
    4.2201    1.0233    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    3.3600   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940    0.1337   -0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    0.1164    1.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3835   -1.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.2662   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    2.5197    0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -0.3781    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315   -0.0524   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    0.3005    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973    0.6274    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.5155   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    0.7676    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.1333   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    0.0392   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -1.4471   -2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.0057    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.5169   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.2876    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    0.0592   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    0.4264    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    0.8535   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897    1.2536    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.4663   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.8335    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    2.4593   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.9317    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -1.0400    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929    0.9401    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712   -1.3797    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -0.3992    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -1.7975   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -1.4332    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.1650   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -2.8004    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -3.6663    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -1.4650    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.1977    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    0.3937   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.1203   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -0.1450    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    1.3676    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486    1.7157    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808    0.4250   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.3595   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -1.5911   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722    0.5892    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    0.3509    3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    1.8502    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -2.0740   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -2.1108   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.9774   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -0.2185   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.3713    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    2.2599   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.4830   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    1.1219    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419    3.3625    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -1.8443    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    1.6961    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4204   -2.4155    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1919   -0.6905    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -1.4223   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.7713    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -3.8391   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -3.1908    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -4.7308    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 26  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 55  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 58  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  2  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57397989

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.57
10 0.27
11 0.27
12 0.33
13 0.27
14 0.57
15 0.12
16 0.3
17 -0.01
18 0.07
19 0.03
2 -0.57
20 -0.15
21 -0.15
22 0.1
23 0.12
24 -0.15
25 -0.15
26 0.62
27 0.03
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.81
5 -0.48
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.6
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
036BD2E500000001

> <PUBCHEM_MMFF94_ENERGY>
150.8975

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.988

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18060136527214476076
10299344 5 17603307051002594568
10930396 42 18411975871156821945
11135926 11 17749378266017373570
12144603 126 17603595162315473782
12838862 33 18409442575387325519
14747282 305 17387395858689694434
15160629 178 15719656672585013065
15320294 125 17530962510168764694
15849732 13 17822016415284579255
17899979 19 15698000747072058858
18603816 31 17386008429159438427
19315958 150 18340774753991191006
2026 5 14490459852121926768
249057 3 18335423477942966004
3383291 50 18335149713081677523
5080951 261 18261658355147608366
5364581 5 18198617929537565176
54039377 194 15285355115990107010
6523845 18 14562527409982697576
6691757 9 18408324389336756827
68570916 9 18187645877771982228
9953998 17 18410005555610985936
9962374 69 15936694856613198172

> <PUBCHEM_SHAPE_MULTIPOLES>
704.22
28.82
2.67
1.9
53.52
1.21
0.19
-7.4
-18.03
-6.07
-0.05
3.52
0.42
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1536.622

> <PUBCHEM_SHAPE_VOLUME>
383.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$