69723075
  -OEChem-04262416533D

 60 60  0     1  0  0  0  0  0999 V2000
    4.8677    0.5548    0.6245 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.7185   -2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    1.0945    1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.8464    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161    2.0684    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    1.0432   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -2.4897   -0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.0745    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    3.1610   -1.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -2.2306   -0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5729   -3.3711   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -3.1968   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.8900   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.7358    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.4171   -0.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0761   -2.0142   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -3.1201    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -4.3261   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    2.0429    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -1.2378    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    2.2430   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.5659    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    0.4340    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    2.2568   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -0.0070    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    1.8158   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    4.0357   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    0.6839    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -2.1875    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -3.4618   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -4.3239   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -2.2578   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -3.4840   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -2.0038    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.6674    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.3711   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -1.7424   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -3.0858   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -4.0000    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -3.0739    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -2.2297    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -5.2956   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -4.1629   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -4.3804   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.1419    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.8447    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    3.1372    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -1.4786    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -1.5503    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -0.1055    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    3.1385   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    3.2557   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -0.8874    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    2.3533   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861    2.0612    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    1.7650    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    5.0361   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    4.0651   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    3.6836   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7665    0.3405    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 45  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69723075

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.24
10 0.33
13 0.57
14 0.27
15 0.36
19 0.14
2 -0.57
21 0.57
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.3
28 -0.15
3 -0.77
33 0.36
4 -0.77
45 0.37
5 -0.57
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
55 0.5
56 0.5
6 -0.7
60 0.15
7 -0.9
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 donor
3 12 17 18 hydrophobe
4 1 3 4 6 anion
6 22 23 24 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0427E3C300000001

> <PUBCHEM_MMFF94_ENERGY>
11.0272

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18266435698779544778
10675989 125 17185034415145361853
1100329 8 18412265068637347589
12788726 201 17547302558173341493
13140716 1 18268711799543894793
13402501 40 18338799992188833458
14020679 6 17894917364178470579
140371 6 18122056774342557366
14787075 74 17774714260731173731
14790565 3 18269275668704615977
14866123 147 18412256268223640642
21033648 29 18199451204389855393
22113638 7 18409736127732964039
23227448 37 18342736312678536594
23558518 356 18046626986314579706
23559900 14 17473822823454827347
338550 245 18336833103235998620
392239 28 18197221343210608315
563151 97 17323246278000426724

> <PUBCHEM_SHAPE_MULTIPOLES>
535.79
11.37
5.26
1.43
4.55
2.49
0.15
-3.37
-4.94
-1.85
2.38
0.3
-0.44
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.321

> <PUBCHEM_SHAPE_VOLUME>
322.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$