1234
  -OEChem-09292114443D

 75 76  0     1  0  0  0  0  0999 V2000
   -1.5987    2.5326   -2.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.9254    2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.9545   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -0.5965   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    1.9914   -0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -3.5774    0.2159 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4861   -1.7912    2.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -1.0650   -0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1323   -0.9793   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.1914   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.3661    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.2971   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -3.4148   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392    0.0800   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668   -2.3278   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -1.4664    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.0106    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    0.8122   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.4872   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.0405   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    2.2390    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -4.8695   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    2.7539   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -2.2800    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.1444    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.3923    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.1542    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    1.7409   -3.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    2.3289    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -0.3417   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.9312   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    1.2048    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    0.9569    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -1.9508   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    3.2876    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595   -0.7008   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -3.1622   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -2.0093   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.4005    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -2.6618    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -3.1713   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -4.3607   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -0.1504    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    0.1308   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.0786   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398   -2.7402   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -3.0679   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931   -2.2067   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.5954    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.2213   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -1.5373   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -2.6652   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -4.9708   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -5.0274    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -5.6888    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.0717    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -3.1867    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -2.4212   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3594    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.6261   -3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.2843   -4.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.7792   -3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    2.2319    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    1.3811    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    3.0110    4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    2.1866    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    3.5020    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    4.9605   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    3.3601   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912   -2.5974   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -2.3216   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676   -1.9692   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    3.9874    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    3.3391    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    3.6145   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 27 32  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  2  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1234

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
69
28
112
122
101
124
76
99
51
47
10
74
53
20
114
67
35
36
94
115
100
88
66
29
72
62
97
2
123
30
107
105
63
12
91
39
82
1
89
68
79
80
90
32
13
120
23
18
83
71
92
59
17
24
110
109
77
48
46
81
26
42
52
118
19
96
6
73
108
113
70
106
49
60
78
56
85
31
14
61
93
86
40
9
84
34
33
25
38
21
37
75
4
43
87
41
64
119
54
65
102
95
117
98
121
111
16
44
57
45
50
8
11
58
116
55
7
22
27
15
125
104
5
103
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
12 -0.14
13 0.27
16 0.36
17 -0.15
18 -0.15
19 0.27
2 -0.36
20 0.08
21 0.08
22 0.27
23 0.08
24 0.14
25 -0.14
26 -0.15
27 -0.15
28 0.28
29 0.28
3 -0.36
30 0.08
31 0.28
32 -0.15
33 0.08
34 0.28
35 0.28
4 -0.36
49 0.15
5 -0.36
50 0.15
58 0.15
59 0.15
6 -0.81
66 0.15
7 -0.56
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 acceptor
3 9 14 15 hydrophobe
4 8 9 10 11 hydrophobe
6 12 17 18 20 21 23 rings
6 25 26 27 30 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
000004D200000003

> <PUBCHEM_MMFF94_ENERGY>
141.9237

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.858

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17916319242175899273
10670039 82 18409168779949569190
11607047 403 16557086463235076097
1361 2 18337665433691375065
13627167 48 18334584572831345236
14068700 675 18272646879130395169
14279260 333 17559683820334930998
14394314 77 18410293640316207093
14840074 17 18114181968673220895
15001296 14 18042680783823176596
15183329 4 18343869901331531294
15575132 122 18186792574094520567
17809404 112 16443636700853603859
17899979 19 18261391204461465599
19611394 137 17970358220374054379
469060 322 17603596230791808065
497634 4 18341614784874425348
50150288 127 17059789788691365057
50677037 204 18198061585254069968
6371009 1 18340472392857636514

> <PUBCHEM_SHAPE_MULTIPOLES>
680.97
15.07
5.63
2.25
19.23
0.35
0.31
2.55
1.87
0.73
-0.08
-2.81
-1.92
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1399.076

> <PUBCHEM_SHAPE_VOLUME>
393.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$