68464386
  -OEChem-04182409133D

 63 67  0     1  0  0  0  0  0999 V2000
   -3.1659   -0.8556    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.4230    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -3.6208   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.2475    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.6608    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    0.7189   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    1.8475   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    1.7337   -2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569    2.1450   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    0.6073    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -0.3964   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.3405   -0.7883 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0217    0.7166    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    0.2922    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.8607    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -0.5071   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.6519   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -1.2291   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    1.0052   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0118    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    0.6982    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -0.7384   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    1.4212   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3343    1.1870    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.7134   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -0.0098    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.8541    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.6930   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6457    0.4152    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900    2.6849   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    2.6889   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    2.4919   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.7503   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7438    1.4349   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    3.1798   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.7878    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -0.2476   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.9361   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    0.4133   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -1.5481   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.8014   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -2.5478    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -3.0251   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -1.0965    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -2.3088   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    1.5055   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103    1.3531    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3198   -1.3010   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -1.0201   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    1.1797   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    2.5098   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.4365    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    1.0307    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.3708   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    0.6415    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.3646   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3147    0.9058    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5021   -0.6019    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1803    0.3690   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3421    3.0110    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    3.2845    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9711    2.9482   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -4.4468    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 63  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 52  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68464386

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.4
11 0.3
12 0.26
13 0.71
14 -0.24
15 -0.15
16 0.28
17 0.28
2 -0.57
21 -0.15
22 0.27
23 0.27
24 0.27
25 -0.15
26 -0.15
27 0.08
28 -0.15
3 -0.68
31 0.1
32 0.1
33 0.1
34 0.1
35 0.1
4 -0.66
5 0.05
52 0.15
54 0.15
55 0.15
56 0.15
6 -0.81
63 0.4
7 -0.19
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 cation
1 6 cation
3 24 29 30 hydrophobe
5 5 14 15 20 21 rings
6 15 20 25 26 27 28 rings
6 4 5 11 12 13 14 rings
6 6 16 18 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0414AF0200000003

> <PUBCHEM_MMFF94_ENERGY>
67.7743

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.009

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748547052527411225
10533779 47 14201658890087972720
10554248 39 18336251372060973166
106641 1 15719393954200085369
10693767 8 16415212135590840182
11386260 185 16845288397618190488
11408170 132 18130231445562734108
11607047 141 17169541913720182226
12539765 74 17748829622742154578
12616971 3 12396304776393821259
13383665 225 18263943084808237996
13540713 5 17629498401639872298
13668630 136 15698280036152969277
14251757 52 18113900485476152388
14675020 138 17988059137810185138
14849402 71 16950850313919000997
14931854 50 17846508036645635122
14933364 13 18272086085635295105
15082195 135 18412832395616832528
15131766 46 17825955003781090700
15183329 4 17346596340688388121
15188451 53 11095889263235955120
15706992 2 17531258265441755621
1577012 14 17749101210318553379
15840311 113 16732984228437900084
15961568 22 18113335318866199141
16728433 281 18129106624120659497
16989713 51 17986390216846328407
16994733 274 17968095395542232608
18603816 31 9871457700662071505
19301679 30 8285385810806239592
2026 5 12678921003710246220
21033648 29 18270387391230045403
21150785 3 18342458170501021519
21344244 78 12757147979029407830
22122407 14 17241340191172371916
22224240 67 14923941262867766193
23559900 14 17059774559138194730
23576562 1 17844238739109351829
24771293 8 17822012029553544109
29717793 49 15913329095765826697
3004659 81 16272201990522507995
3103668 31 17556573571953720238
3633792 109 18410300186299650486
4058900 60 18408892823921594066
4073 2 18261115175625268203
4093350 32 16660355970764246552
4098825 35 18340765936813202707
465052 167 9223235139927110618
504579 68 17203614787091200569
5104073 3 12685672095382752164
5718773 13 10592044652366358725
5758199 1 16443062815659849240
5937810 71 18272942613267368353
59682541 52 16917076551282518596

> <PUBCHEM_SHAPE_MULTIPOLES>
584.83
24.11
2.53
1.44
19.06
0.79
0.18
-18.17
-7.83
-1.67
-0.7
-1.64
-0.52
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1252.657

> <PUBCHEM_SHAPE_VOLUME>
323.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$