122116
  -OEChem-04162408283D

 78 81  0     1  0  0  0  0  0999 V2000
    0.8476   -2.0968    1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    2.6917   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.1716    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.4130   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    1.1520   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    1.6361   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    5.0459   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.7767    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -2.2198   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -3.4242   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -2.5967   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -0.9231   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -4.4539   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -4.1190   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -2.0355    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.2764   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6909   -1.5396    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -0.0573    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -2.0599    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    0.2802    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    0.8050    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.1890    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    1.6072   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    0.3084   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    1.0953   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    3.9375   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.1895    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.9541    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    0.2642    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.0074    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -2.0931    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.0527    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120   -1.3557   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    5.0510   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    1.4114    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    1.4542    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    6.0585    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -3.8857   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -3.1597   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -2.2668   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.2323    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.7098   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -1.0452   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -4.3344   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -5.4812   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -4.5297   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -4.5118    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    0.2388    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.1052    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -1.7307   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.3219    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    0.0517    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -2.0866    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -3.0902    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    0.3945    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.8272   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    1.8408    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   -1.5587    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -1.2934   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    1.5968   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    1.7557   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    4.0788   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    3.9450   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    1.6808   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -1.9602    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375   -2.8203   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073   -2.5878    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8840    0.0708    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420    0.7881   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   -1.8893    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765   -1.2727   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    2.3354    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    6.0176   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    4.8859    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    2.3980    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    5.8954    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    7.0480    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    6.0106    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  1  0  0  0  0
  5 64  1  0  0  0  0
  6 25  2  0  0  0  0
  7 34  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 26 34  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 30  2  0  0  0  0
 27 35  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 36  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  2  0  0  0  0
 35 72  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122116

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
106
94
26
72
19
2
44
53
89
34
58
92
105
8
77
101
115
110
107
51
98
118
103
111
80
81
78
48
63
64
18
99
87
33
79
102
49
122
91
50
109
62
41
112
116
65
114
104
6
119
73
23
16
83
54
123
21
25
70
24
85
30
75
15
100
42
88
52
17
29
76
22
43
35
36
117
66
57
7
120
121
59
60
82
45
96
9
13
55
68
47
32
124
27
93
84
61
90
74
14
20
125
5
39
12
97
86
67
38
4
31
113
40
3
108
46
10
71
28
69
95
56
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
15 0.57
16 0.06
17 0.3
2 -0.56
20 0.06
23 0.28
24 0.66
25 0.66
26 0.28
27 0.08
28 -0.14
29 -0.14
3 -0.23
30 -0.15
31 0.14
32 0.14
34 0.28
35 -0.15
36 -0.15
37 0.28
4 -0.57
5 -0.65
50 0.37
6 -0.57
64 0.5
65 0.15
7 -0.56
72 0.15
75 0.15
8 -0.73
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
16.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
0001DD0400000001

> <PUBCHEM_MMFF94_ENERGY>
90.4857

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.043

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18261662689217989482
10165383 225 18201718462339165698
1100329 8 18193840563834686734
11578080 2 17624136001209833048
12107698 1 17969217846711351138
14068700 686 18200031712374634645
14394314 77 18409735062312750753
1454969 45 18411696599888899623
14840074 17 18333726927185020478
14849402 71 18263368139147873089
14955137 171 18409449210531340815
15775530 1 17764027969460196279
15927050 60 17834961154093178524
15961568 22 18411139113064813273
18365409 1 17987793167691910351
18681886 176 18340483482357154067
19315092 285 16299768864370777912
19611394 137 18115321106012824395
21033648 29 17916572267342106218
21583282 1 17387987614213083012
23559900 14 18337666516940882097
24771293 8 18272092682393994401
4461854 278 18200323250888300015
5047190 48 18195246611584460001
550186 72 18410853227178548589
6004065 56 18409727387896464223
67856867 119 18337953506571236905

> <PUBCHEM_SHAPE_MULTIPOLES>
715.38
16.87
6.34
1.42
4.28
8.4
0
-1.2
-4.1
1.03
1.29
-1.25
-0.48
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1500.833

> <PUBCHEM_SHAPE_VOLUME>
403.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$