90132565
  -OEChem-08092309093D

 79 84  0     1  0  0  0  0  0999 V2000
   -3.8137    2.7101   -1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -2.4246    1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.7733   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -2.6876    1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    1.6133   -3.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.3035    3.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.2539    0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -2.2591   -0.4668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.7886    1.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -3.7457   -1.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    1.9179    1.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8154   -1.9479   -1.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8123    1.4839    2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.5939   -2.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.7352    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745   -1.8590   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    2.1501    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.2130   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.2195    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -3.2390   -2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    2.5616   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -2.4960    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    2.6222   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.5013    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    1.4986    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -1.6952   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    3.1803    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -3.0725   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.1042   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.9151    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    3.2008    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -3.0364   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -0.2013    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    2.6749   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.4429    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    0.5955   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -1.6517    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    2.1276   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.8832    2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    2.0271   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.3879   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0713   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.7534    4.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    1.1395    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -1.1356   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.0458    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.4162    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -2.1924   -3.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.5336   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    2.3773   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -2.4334    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    3.7411    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -3.8095   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    2.1358    3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    0.4534    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    1.7185    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -1.9142   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   -0.6679   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -2.3727   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    1.6811   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.4856    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    3.6587    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -3.5234   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491    0.2632    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.1738    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.1386   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    0.5981   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3625   -2.1631    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640   -1.6803   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    2.0489    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026    2.5521    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -3.4211   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.9258   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.7089   -4.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.2057   -3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.8378   -4.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -0.3359    4.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.0758    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.5252    4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 40  1  0  0  0  0
  2 35  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 38  1  0  0  0  0
  5 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 43  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 27  1  0  0  0  0
 10 20  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  2  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 38  1  0  0  0  0
 29 60  1  0  0  0  0
 30 39  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 41  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90132565

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.36
10 -0.63
11 0.36
12 0.36
13 0.14
14 0.14
15 -0.28
16 -0.28
17 -0.04
18 -0.04
19 0.33
2 -0.36
20 0.33
21 0.54
22 0.54
23 0.09
24 0.09
25 0.14
26 0.14
27 0.18
28 0.18
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
34 0.08
35 0.08
38 0.08
39 0.08
4 -0.57
40 0.28
41 0.28
42 0.28
43 0.28
5 -0.36
50 0.15
51 0.15
52 0.06
53 0.06
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.47
8 -0.47
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
5 7 11 13 15 17 rings
5 8 12 14 16 18 rings
6 23 27 29 31 34 38 rings
6 24 28 30 32 35 39 rings
7 7 9 11 19 21 23 27 rings
7 8 10 12 20 22 24 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
15

> <PUBCHEM_CONFORMER_ID>
055F505500000001

> <PUBCHEM_MMFF94_ENERGY>
165.9453

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.194

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17760924044520850668
11513181 2 18197222666303200183
12156800 1 18040715861896505828
12422481 6 18265882721818298842
13383668 90 15363015610977432536
150020 26 17398138399859917387
15968369 153 17917419913987767648
15975801 100 17241046479411082132
19311894 1 15098471816133571279
20587220 17 17489869366955232641
20764821 26 18335431152927840620
238918 7 18270389624164691392
3493558 16 17624694948491572607
35225 105 17753015514705320302
354706 132 17976842895457266644
469060 322 16306335199335593026

> <PUBCHEM_SHAPE_MULTIPOLES>
829.78
9.43
5.94
3.75
3.19
0.4
0.11
-1.45
0.13
-0.83
0.38
-1.33
0.24
4.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1810.171

> <PUBCHEM_SHAPE_VOLUME>
451.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
