51360321
  -OEChem-04252403093D

 68 74  0     1  0  0  0  0  0999 V2000
    2.5163    1.3669   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    1.4094    2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.0960    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    0.2664    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783    1.0242    1.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -2.0116    1.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.1535    2.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -2.6763    2.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.1470    3.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.0372   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.2440   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.9348    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.9329   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.1745    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.1504    0.3506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6238   -0.0743   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    1.1339    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.0865    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    0.9582    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650    0.3946    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    2.1522    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -0.7431   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    3.0801    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0306    0.2215   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    2.5516   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.2947   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769   -0.9314   -2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1285   -0.4544   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    4.3064    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -1.6199   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -3.2532   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    3.1622   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    4.9444   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    4.3806   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -1.9034   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -3.5368   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.5864    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -3.9942   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -2.8619   -2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.5771   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.8329   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    1.8818    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.4944    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -1.8964    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    1.8999   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.4427   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.7521   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.8106    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.6622   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    1.4541    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    2.2204    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -1.1166   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9138    0.5885    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -1.4536   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1055   -0.6165   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    4.7566    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    2.7182   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    5.8930   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    4.8983   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -1.3862   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -4.2790   -2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    0.2094   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -0.0956    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -1.0493    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -4.4193    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -3.3335   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -4.8344   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890   -3.0825   -3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 19  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  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 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 32  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 29 56  1  0  0  0  0
 30 35  1  0  0  0  0
 30 37  1  0  0  0  0
 31 36  2  0  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 39  2  0  0  0  0
 35 60  1  0  0  0  0
 36 39  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360321

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.28
10 0.3
13 0.27
14 0.27
15 0.63
16 0.12
17 -0.04
18 0.01
19 0.69
2 -0.57
20 0.12
21 -0.15
22 -0.15
24 -0.15
25 0.14
26 -0.02
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.14
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.14
38 0.14
39 -0.15
4 -0.48
5 -0.55
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.59
60 0.15
61 0.15
68 0.15
7 -0.34
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 donor
3 6 7 18 cation
5 1 17 21 23 25 rings
5 4 5 16 19 20 rings
5 6 7 8 9 18 rings
6 16 20 22 24 27 28 rings
6 23 25 29 32 33 34 rings
6 26 30 31 35 36 39 rings
6 3 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030FB24100000001

> <PUBCHEM_MMFF94_ENERGY>
118.569

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.105

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18186798050309736853
10675989 125 18338807822553413800
10721379 63 18335420153891142208
10985338 1 17971161885848112819
11399939 17 17704071793930147799
12522641 33 18341894156340554260
12522641 68 17763469813361210708
13383668 262 17202484579611476333
13540713 4 17970364795567375707
1361 2 18272089357668080927
14068700 675 17916588605423657762
14117953 113 18341343254065498756
15001296 14 18410287043241062047
15082195 135 18343020016637902343
15439362 3 18189900988815801652
15664445 248 18339369544277459698
15799311 1 17417813976494165375
18365409 1 17702649107926053238
20578428 11 18114180864882443269
21033648 29 16805314506007924285
21223535 225 17896034335566131449
21814621 53 10735888287884294207
22121540 332 17531232946799041542
23522609 53 17630914710419749017
23559900 14 18343019973920188651
24771293 8 18201717315524453418
249057 25 17917437501815775633
25223398 141 17059769997793664393
376196 1 18047193231125414096
394071 54 18335141990044202793
44280117 145 16965186503096702298
46194498 28 18408884022899984812
53794403 172 18411982489780650511
57527452 28 17203331066711842342
5912855 24 18058166314437502895
70251023 43 18340489958682799121
9831232 110 18271239410153545391
9962374 69 18339630192678410959

> <PUBCHEM_SHAPE_MULTIPOLES>
756
18.13
5.45
2.35
44.85
3.14
-0.59
2.54
8.43
-14.69
1.9
-0.54
-1.28
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1689.274

> <PUBCHEM_SHAPE_VOLUME>
400.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$