46496025
  -OEChem-04242416083D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.4104    2.5387    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -1.0997   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -2.6396    1.3344 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1426   -3.3205   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.0776    1.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    2.5671   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.4750    0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -2.4528    0.2468 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2338   -0.0830    0.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    1.1975   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.4888   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    0.9673    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.2179   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -1.2216    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -0.2421    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.9916   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    0.2595    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.6224   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    1.5477    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.5980    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -0.6780   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -1.3315   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243   -1.3770   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -0.7762   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -0.1479    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    1.7243    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    0.3878   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -0.3864    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.7315   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    0.3266    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.5996    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    4.4724   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.9203   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    3.3210   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.4789    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.6275    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -1.8006   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0259   -1.8796   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3522   -0.7993   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    0.3357    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
46496025

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.09
11 0.3
12 -0.15
13 -0.15
14 0.13
15 -0.15
16 -0.15
17 0.36
18 0.06
19 0.57
2 -0.57
20 0.54
21 0.4
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
35 0.37
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
5 -0.73
6 -0.51
7 -0.37
8 0.91
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 9 acceptor
6 10 12 13 14 15 16 rings
6 9 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02C5791900000001

> <PUBCHEM_MMFF94_ENERGY>
79.7643

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.911

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 14996550764439980455
12166972 35 18342176652743423480
13533116 47 18413388760841602488
13782708 43 17750242559824705795
14344974 204 17759514479542716850
14347332 77 18411982443089975689
14429115 67 18202568375551264300
14565420 104 17416106516651469544
15119646 104 18342459265765355945
15183329 4 18130796702578030405
15188451 53 17988921137149658706
15419008 42 17701827575377259509
17857418 61 18059858398175563921
1979834 28 16917359129390688823
20028762 73 18202565047126612710
20567600 234 12319734787157272139
20645477 70 18187650262047426424
22061861 79 18113616820213430439
2303208 19 17168151186926270905
23081809 10 18201727301487082993
23622692 118 18411421674753068036
3004659 81 18130797783975976156
3014965 18 18408601483478240141
3472631 163 7853563626243768466
34797466 226 16298955380617108589
3680242 22 18343589551029266119
3729539 64 17458901531569689643
46194498 28 17531243997945384428
5207 123 18335138657286717948
531348 171 18412822487675120797
5372103 7 15938124265048201150
59682541 52 18334570291727611981
8988823 20 17274537732231596305
960060 61 18339368585919601357

> <PUBCHEM_SHAPE_MULTIPOLES>
466.11
18.18
3.27
1.33
23.43
0.62
0.05
-12.43
0.96
-7.14
0.66
-0.15
-0.07
-2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.007

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$