67433822
  -OEChem-04262407063D

 66 69  0     1  0  0  0  0  0999 V2000
   -3.7131   -0.0200   -0.7652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.8117   -1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.8780    3.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.2219    0.2900 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5307   -2.2649    0.7336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    0.0421    1.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.9667   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6740    0.9798   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -0.3050    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8877   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799   -0.3073   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    2.3100    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.3680    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    3.3607   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -1.8414    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -2.6983    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    4.6832    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -1.8507   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.4077   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -0.8860    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -1.5122   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.4699    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -0.5657   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.0912   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.3180    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.4395    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    0.5179    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    0.4435    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715    1.5803   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2458   -0.7637    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0441    1.5098   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3183   -0.8343   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7175    0.3025   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.8343   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    1.8689   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.1202   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014    0.5288    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -1.2267    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.8077   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399    0.7858   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -1.2343   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.3011   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    2.2070    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.6637    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0101    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.2105    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    3.0243   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    3.5296   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -1.9050    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -2.2560    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -3.7270    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -2.7352   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    4.5719    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    5.4292    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    5.0688    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -2.3451    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   -0.7653    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -1.9183   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.1774   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.1132    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    0.7415    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    2.5288   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468   -1.6582    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3551    2.3949   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8428   -1.7742   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526    0.2475   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 56  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  2  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  3  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67433822

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
50
5
72
65
75
59
54
89
17
100
31
106
40
15
87
82
66
21
103
33
105
81
104
102
26
57
38
8
42
71
23
63
77
69
58
19
53
52
36
49
20
94
22
88
78
93
37
43
84
30
80
99
79
98
67
83
14
7
51
45
86
18
25
11
10
35
85
74
76
62
60
55
12
68
9
2
101
107
34
28
91
13
41
46
97
44
1
48
90
29
24
56
16
70
73
96
39
61
95
47
92
27
32
4
3
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.2
13 0.27
16 0.3
18 0.54
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 0.1
24 -0.15
25 0.12
26 0.62
27 -0.18
28 0.03
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.81
5 -0.73
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.37
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 1 6 22 23 25 26 rings
6 19 20 21 22 23 24 rings
6 28 29 30 31 32 33 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0404F55E00000006

> <PUBCHEM_MMFF94_ENERGY>
75.1924

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17385728015783207374
10591671 39 17346880035825820971
10670039 82 17059786515936834552
11505856 67 17178866108085636390
11828532 37 16343416310565799954
11991303 11 18129936888448131887
12144603 126 11819283243591436750
12522641 24 17531515500155564538
13617811 41 17132113550258144993
14394314 77 12901550173745993869
14429380 56 18410567405541421157
14537116 161 18410301311623202908
1454969 45 17274816935935257595
14767858 380 17346880048937420125
15001296 14 18270398425191562792
15082195 135 17918278657695384006
15131766 46 18189894404187630844
15183329 4 18343866615058784897
15328829 1 18060133258564898935
18335252 114 18412830175207820196
19301679 30 9006797383831974670
2026 5 13973700373324745636
21033648 29 17168139100788215648
21792934 111 14923942319603969759
21792938 703 15123210188409310565
21859007 373 14129047115638763119
22122407 14 18336557044356038872
24771293 8 16443067192753938671
2747138 104 16271919433705253555
3986486 107 18199771193187174380
4258327 124 18410299141873648071
42767 46 17775289356820641448
44880568 143 18190740822404581405
4516262 110 18411982477686610494
4625314 4 18334012787545288895
504579 68 18202845452539785031

> <PUBCHEM_SHAPE_MULTIPOLES>
656.29
26.24
3
2.04
26.58
3.11
-0.56
9.3
7.21
-6.45
-0.36
0.3
-0.17
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1375.52

> <PUBCHEM_SHAPE_VOLUME>
369.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$