51744988
  -OEChem-04242415373D

 69 72  0     1  0  0  0  0  0999 V2000
    0.3299   -0.8855   -2.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    0.5544   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    3.3856   -1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.3573    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.3784   -0.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.1520   -1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -2.1398   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.9661   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -3.6191   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -2.6846    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -4.3349    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -4.1571    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.0239   -0.3060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5275   -0.8107   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.8617    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.0425   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.6099    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8994   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    2.3413   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -1.3958    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    1.4830   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -2.6854   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -2.4337    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.4963    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.3465   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    2.6693   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -3.2744    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    1.9760   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    2.7209    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    2.4558    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    1.1544    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    1.9796   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    2.7245    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.3538    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    1.9672    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -1.7396   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -0.9044   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782   -2.3690   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -4.1185   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -3.7258   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -2.6023    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -2.1953    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -5.4026   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -3.9490    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -4.6233    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -4.6786    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -1.3126    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.2613    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    1.7480   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    0.0683   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -2.1363   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -1.2047    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -3.4913   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.6434    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    1.4495    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    0.2646    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    3.5767   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -3.7074    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   -2.6781    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -4.0889    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.6846   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    3.0162    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    3.1617    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    0.5373    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.6822   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    3.0176    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    0.9262    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    2.6563    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    2.0286    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 47  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 51  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 52  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  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 32  1  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 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
M  END
> <PUBCHEM_COMPOUND_CID>
51744988

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
13 0.5
14 0.57
15 -0.14
16 0.48
17 -0.14
18 -0.15
19 0.54
2 -0.28
20 -0.15
21 -0.04
22 -0.15
23 -0.14
24 0.14
25 0.09
26 -0.15
27 0.14
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.01
32 -0.15
33 -0.15
34 0.08
35 0.28
4 -0.36
47 0.37
5 -0.73
51 0.15
52 0.15
53 0.15
57 0.15
6 -0.66
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 21 26 30 31 rings
6 15 17 18 20 22 23 rings
6 25 28 29 32 33 34 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031590DC00000001

> <PUBCHEM_MMFF94_ENERGY>
93.735

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17479178557294718008
11456790 92 17903371312106911769
11578080 2 18339935865358007449
12035758 1 18192724349596022571
12422481 6 18339624708263130648
12608794 3 17909284489608952329
12788726 201 17619638981715063678
13140716 1 18409449150402032711
13583140 156 17988361593364175289
14725015 67 17902225611962827989
15439362 3 18267011765710682893
15815584 197 18342465884336287972
17980427 23 17273142276103354705
19301679 30 18043545013153823475
19611394 137 18121772834661300178
20764821 26 18187091649799581022
20775438 99 18192966332591787031
21033648 29 17914321631401384592
22223350 30 18189912932829065177
23559900 14 18188498977776254078
3178227 256 17975713692810457857
3493558 16 16482467989596880721
35225 105 16544155471483505442
404807 14 17480588140223822303
4112364 45 17415578510452092497
45266715 3 18188188954600521015
460360 51 18410301306315261497
469060 322 17838607109218183399
563151 74 18131628997634269536
57527585 103 17169000048547128659
6004065 56 18054779595205953951

> <PUBCHEM_SHAPE_MULTIPOLES>
686.84
10.17
5.77
1.89
0.49
3.41
-0.21
-0.37
-3.89
3.95
-0.57
-0.08
-0.18
2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1474.385

> <PUBCHEM_SHAPE_VOLUME>
378.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$