56279554
  -OEChem-04242416333D

 46 48  0     0  0  0  0  0  0999 V2000
    2.9551    2.2905    0.0609 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    2.7301    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    2.7109   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    1.5571    0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.3645   -0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -4.2994   -0.9860 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7360   -4.2803    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    2.6326   -0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    1.2508   -0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.6819    0.1060 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6375    2.6049   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    3.0258   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    2.7777    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    2.3640   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    2.1087    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.5261    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496    0.8387    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -0.1816   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.1605    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.5924   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5759   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.5548    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -1.3352    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.2625    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -2.6481   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -0.8672    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -2.6139   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    3.2602   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    4.1149   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.7952   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.3793    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    3.8508    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    2.7842   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    1.2869   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.0250    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    2.3334    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.5649   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    0.3326   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.3695    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -2.0941   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -2.0562    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -3.5141   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -0.4881    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -0.0664    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -1.6776    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -3.3537   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56279554

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 0.91
11 0.3
14 0.36
15 0.36
16 -0.01
17 0.71
18 -0.15
19 -0.15
2 -0.65
20 0.05
21 -0.15
22 -0.15
23 -0.18
24 0.13
25 -0.15
26 0.18
27 -0.01
3 -0.65
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
46 0.15
5 -0.28
6 -0.52
7 -0.52
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 9 donor
5 5 20 23 25 27 rings
6 16 18 19 21 22 24 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035AC20200000001

> <PUBCHEM_MMFF94_ENERGY>
40.3591

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18264785284918735083
11118852 30 18267017439419762652
12107183 9 18126299536674877153
12596602 18 16843616104708522361
12633257 1 17913779318859953265
12969540 37 18338230471452589000
12990986 174 17976251349089588626
13122387 1 18411132558750021471
13383661 66 17624449701690357486
13583140 156 17845924243121994417
1361 2 18194400224450717171
14251757 5 17547584677812404510
14863182 85 18191590954734462540
15537594 2 18267315407329287885
15664445 248 18189910887750477717
17818456 19 18201171975074583017
1813 80 17821729481347075621
19930381 70 18337106869237601555
20764821 26 17614284789669101843
20775530 9 18339638928066657222
21421861 104 18410296938433995241
23379529 103 17692538814856214086
23559900 14 18270394979999400420
3737641 26 18340496637488579353
463206 1 18123471850080619835
5309563 4 17690002658306234315
57091435 65 18412824711434699038
6433294 58 18411417319276246307
6823239 73 17916887766848580580

> <PUBCHEM_SHAPE_MULTIPOLES>
509.34
10.17
5.6
1.34
12.82
3.75
0.03
5.48
1.2
-4.36
-0.29
-0.78
-0.23
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.461

> <PUBCHEM_SHAPE_VOLUME>
287.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$