20923121
  -OEChem-04162400133D

 47 50  0     0  0  0  0  0  0999 V2000
   -3.4685    0.5002   -1.6579 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -0.6799    1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    0.7276   -2.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.0132   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.2387   -2.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -2.4043    1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.6418    1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.3518   -0.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    1.9451   -0.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -0.1842    1.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.2560   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.8343   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -0.5811   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -0.9730   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -0.2192   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    0.3893   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.5276    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -1.0505    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.3038    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.3987    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.9118    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    2.6002   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.5247   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    2.0740    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    1.8089   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    0.9393    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.9269    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -1.2100    2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3685    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.2140    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -2.2917   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -3.2671   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -0.6148   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -2.9747    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -2.3166    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    2.1432   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    2.4866   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    3.6732   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    2.1726   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    2.6895   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    1.1418    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    2.1882    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -2.3002    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.8780    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.8073    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.1097    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.8372    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923121

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.62
11 0.44
12 -0.14
13 -0.01
14 -0.15
15 0.54
16 0.09
17 0.54
18 0.08
19 -0.15
2 -0.36
20 0.4
21 -0.15
22 0.54
23 -0.15
24 -0.04
25 -0.15
26 0.16
27 -0.15
28 0.28
29 -0.15
3 -0.65
30 -0.01
33 0.15
34 0.15
35 0.15
36 0.42
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.28
8 -0.42
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 7 24 27 29 30 rings
5 8 15 16 17 20 rings
6 10 16 20 23 25 26 rings
6 12 13 14 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CONFORMER_ID>
013F42F100000001

> <PUBCHEM_MMFF94_ENERGY>
59.7

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17489866025206580852
10675989 125 17477197228788766376
11370993 70 18187917353125519062
12467345 10 17095514106545895201
12553582 1 17846503668221115192
12788726 201 17632301112065392417
13224815 77 17988927734551695568
13583140 156 17967525800762201310
13911987 19 18201717417928441894
14840074 17 17845945133414959169
17357779 13 17560796679913402104
17492 54 18058990861757328925
17980427 23 17910941458058976138
18981168 100 18052002258171352158
20715895 44 17971743381506748253
22749437 52 18339644426009547620
23352939 185 17346299506908614079
35225 105 17055304803078247248
4340502 62 17973458603035966833
469060 322 18116172119116085625
9981440 41 18411689968127104714

> <PUBCHEM_SHAPE_MULTIPOLES>
571.08
9.56
2.75
2.48
7.51
0.26
-0.15
2.06
-0.03
-0.24
0.59
-2.07
0.35
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.162

> <PUBCHEM_SHAPE_VOLUME>
312.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$