54664226
  -OEChem-05052423563D

 72 76  0     1  0  0  0  0  0999 V2000
    0.3774    4.2714    0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.5340   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    2.8453   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -3.3696   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.3939    1.0311 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9033    1.4735    0.4915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.5523   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    1.9504   -0.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    1.8034    1.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1655    0.3004    1.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3102    1.8870    0.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0668    0.5936    0.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1128    2.5092    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.2158    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    3.1347    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -1.5312    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.1484   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.8702    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.7223   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -2.5040    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.4938   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -0.7126   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    1.2475    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    0.1653   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    2.4070    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3473   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -3.3772    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -2.5258    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    0.6363   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -4.2724   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -3.4211    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    3.0596   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -4.2944   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    0.0824   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -4.2962   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2785   -0.7444   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.1597    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.0116    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.8805   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.6702    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    3.3596    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.8472    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    3.1273   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    3.2361    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -2.0865    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.2133    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.8697    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -1.6281   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    1.6308    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    0.5039    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.6424   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.2374   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    5.0526    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    3.2087   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    2.8221    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    0.9861   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616    2.0910   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -1.8522    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.2615   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -4.9790   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -3.4371    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.7097   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    3.8628   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    3.4821   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -4.9905   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8962    0.2358   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -4.1531   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -5.3326   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -4.0909   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207   -1.8094   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884   -0.5470    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985   -0.5233    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 53  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 35  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  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 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 34  2  0  0  0  0
 29 59  1  0  0  0  0
 30 33  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664226

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.68
10 0.41
12 0.33
13 0.3
14 -0.03
15 0.28
16 0.41
17 0.57
18 -0.15
19 0.62
2 -0.57
20 -0.14
21 0.01
22 -0.15
23 0.3
24 0.3
25 0.27
26 0.27
27 0.08
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.27
33 -0.15
34 -0.29
35 0.28
36 0.14
4 -0.36
47 0.15
48 0.15
5 -0.81
53 0.4
58 0.15
59 0.15
6 -0.47
60 0.15
61 0.15
65 0.15
66 0.15
7 -0.66
8 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 36 hydrophobe
1 4 acceptor
1 5 cation
1 8 cation
5 5 9 10 11 12 rings
5 6 9 10 13 14 rings
6 20 27 28 30 31 33 rings
6 6 14 18 19 21 22 rings
6 7 8 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03421C2200000001

> <PUBCHEM_MMFF94_ENERGY>
112.9241

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17978795928930687843
10190206 1 18270980023570742460
10930396 42 18125129832771402272
10940486 97 17262447197851476880
11135609 187 18410009953315288057
11135926 11 18410299103060465753
11285246 1 17553464178491220950
11315621 136 18267863874442341319
11456790 92 9943536267230631975
11578080 2 16083662087225298702
12788726 201 17846498085391416905
13150687 139 18410018745413731310
13540713 5 18127981797416765105
13911987 19 18336838592537200908
140371 6 17764025770700879723
14068700 675 17908133287997007762
15082195 135 18267020561639661643
15840311 113 12973880420639720469
16114785 44 15399284504630898226
17492 54 18341334469485571987
18681886 176 18196923388634787226
19304144 158 18040422309678059429
19319366 153 18341043086062021310
20554085 129 18341037628002405568
21344244 181 17917441942136934487
21344244 246 18409729543173650106
22393880 68 18270966747536719380
23522609 53 18059308552500172945
23559900 14 18053649292234914033
3103668 31 17905329880970056775
3298306 158 18334860566596485282
4017518 198 18338808905433058662
404807 78 17970629821558249307
45266715 3 18412835681514266566
46194498 28 18115860807402736815
463206 1 18268424647279782275
5265222 85 18046913963181768116
5776283 40 18124035886365842268
5912855 24 18200039422263399057
6669772 16 18128522946200477216

> <PUBCHEM_SHAPE_MULTIPOLES>
697.46
13.24
5.69
1.59
12.13
4.81
-0.11
-8.11
-8.43
-5.66
-0.18
-0.4
-0.27
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1502.897

> <PUBCHEM_SHAPE_VOLUME>
385.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$