16187881
  -OEChem-04262408273D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.0628    3.1081   -0.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.4377    1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    2.7907   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.8176    0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.1606    0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.8019    1.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.8323   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.3705   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -2.0671    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    1.6141   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.3558    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.5961    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.0303   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.3262   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -2.3084   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -2.0480   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.8692   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    3.0214    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    2.3188    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.2681    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.5719   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -1.6253    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -1.4207   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.2987   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -2.8205    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -2.9165    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -1.9842    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    2.4963    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -2.9816   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    1.2191   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -1.4818    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.4097   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -3.2266    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -2.9802   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.8733   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    4.0391    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.5475    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.8924    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    1.4157   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -2.1074   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.1050   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -2.7981    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.8470    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -3.7397    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16187881

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.07
11 0.62
12 -0.14
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 0.29
19 0.57
2 -0.57
20 0.43
21 -0.15
22 0.17
23 -0.15
24 -0.15
25 0.14
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
38 0.37
39 0.15
4 -0.48
40 0.15
41 0.15
5 -0.55
6 -0.62
7 0.12
8 0.03
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
6 4 7 8 10 11 12 rings
6 6 20 21 22 23 24 rings
6 7 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00F701E900000007

> <PUBCHEM_MMFF94_ENERGY>
75.5478

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 14117239403973961489
12422481 6 17769668498544227002
12553582 1 18341602755182297254
12633257 1 18341907259673292505
12839892 36 17703237307970835551
13103583 49 18342188734370454457
13140716 1 18272374169939667545
13533116 47 18192997251981969323
13726171 33 18055664787956181428
15403338 16 17969499308238832651
15537594 2 18335150773531644706
16110190 28 18202003244345482232
17349148 13 17774439524927500463
17357779 13 14057303951697518772
17492 54 11386654086936510041
17809404 112 17902748051937343602
1813 80 17822290244460445412
19319366 153 17975422630976073764
20291156 8 18408884027648918160
21033648 29 16702302317288073562
235170 7 15285360591904617842
23598288 3 18265884762217810582
465052 167 18338250331344364841
484985 159 17681816428674585506
57724786 102 13973682884249356530
6034566 193 10087067647884210915
6328613 192 10951755410187013434
6786 2 16161280817776415133
7097593 13 18127406976047077965

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
9.62
3.6
1.88
4.13
1.4
-0.46
-6.95
4.28
-0.38
0.3
-0.11
-0.92
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.604

> <PUBCHEM_SHAPE_VOLUME>
277.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$