67195702
  -OEChem-04232422583D

 70 73  0     1  0  0  0  0  0999 V2000
   -2.0953   -4.7073   -0.3877 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -0.8767   -0.5752 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661    1.2555   -0.1583 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777    0.5500   -2.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -0.2054    2.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    2.3064   -2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    2.3699    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.0478   -0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.5592   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.1905   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.8466   -0.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5367    0.0235   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878   -0.9013    0.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6568   -1.2575    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    1.2100   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.2590   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.8006   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.5067   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.8189   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    2.3995    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.8059   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    1.9855    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -1.5987   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    1.1938    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    3.1813    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    3.4160   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.7174   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.1127    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -2.1350   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.0101    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    0.1855    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -3.1630    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -1.0858    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.5637    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -3.1853   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -0.9983    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -3.6993   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    0.2791   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    1.7435    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    0.6757    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -0.5740   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -1.7797    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -2.0942   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -1.5102    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258    0.3741   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523    1.5285   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -0.8217    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8364   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.5191   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    2.8597   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    4.0849    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    3.4928    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    2.5720    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    4.0088   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    2.9693   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    4.1269   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    1.5174   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    0.3891   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.0989   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    2.1979   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.0687    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -1.7598   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -3.5778    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -2.0009    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.9642    3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.4756    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -1.8354    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -3.6051   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.8619    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 48  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 31  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 36  2  0  0  0  0
 30 63  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 37  2  0  0  0  0
 32 39  1  0  0  0  0
 33 38  2  0  0  0  0
 33 64  1  0  0  0  0
 34 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 38  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195702

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 -0.48
11 0.37
13 0.28
14 0.37
15 0.28
16 0.41
17 -0.15
19 0.12
2 -0.34
20 0.2
21 0.16
22 0.57
24 -0.14
27 0.3
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 0.14
36 -0.15
37 -0.15
38 0.19
39 1.16
4 -0.34
48 0.4
49 0.15
5 -0.68
50 0.4
51 0.15
6 -0.68
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.57
70 0.15
8 -0.84
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
3 20 25 26 hydrophobe
3 8 9 16 cation
5 8 11 12 13 14 rings
6 23 28 30 33 36 38 rings
6 24 29 31 32 34 37 rings
6 9 16 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0401533600000001

> <PUBCHEM_MMFF94_ENERGY>
156.4812

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18201708523610704609
10930396 42 18196345157604043016
1100329 8 18340486780417231321
11135926 11 18337668621342851733
11136131 41 18265048025153694178
11578080 2 12469792886915260526
11991303 11 18188213198889287718
12660671 118 18119239571743391171
12838862 33 18340752772770199257
13692114 37 18201709682903753822
13811026 1 18407762538251631955
13911987 19 18410853262001848295
14068700 675 18272931644020984401
14117953 113 18408604743232207557
15131766 46 16155703361019797860
15297060 5 18131915966618417803
15328829 1 17823156660450782364
15890870 6 18410008841493719479
17492 54 18411423929594613147
18681886 176 18409724080133713465
19958102 18 18131084709857334494
20028762 73 18131069316103526710
20511986 3 18040998496783697536
21583282 1 17460050658870607620
23559900 14 18261673787450847121
23569917 315 18339928100274245494
3383291 50 18272087201784077354
4258327 124 17895772806332920924
4516262 110 17532106046102544708
463206 1 18272365417629268007
484989 97 18194963170552178791
5085150 59 18412258406958585315
5486654 2 18413395336462847805
59755656 520 18261105300925534647
6009941 240 17022907877833856138
6081469 158 16877936123203059991
6086070 43 17773601709867647080
6371009 1 18411700971880607872
9896288 288 17844534296735310361

> <PUBCHEM_SHAPE_MULTIPOLES>
740.96
17.53
3.96
1.71
10.58
2.3
-0.1
-4.25
2.24
-2.89
0.13
0.67
-0.15
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1608.024

> <PUBCHEM_SHAPE_VOLUME>
409

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$