445641
  -OEChem-05132418493D

 55 54  0     1  0  0  0  0  0999 V2000
    0.9633    3.4322   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -3.4267   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.9288    1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.1376   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.6144   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    2.6085   -0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3199    0.6676   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.0345   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -1.4208   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    0.6543    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    3.1062    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -0.0713    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -2.4117    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    2.1074    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -2.4948    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.0131    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.9891    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.2253    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -2.9739   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.7542    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.1078    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    1.0177   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    0.5045    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -0.4278   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.1654   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    2.7372    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.2296   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    1.7132   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.0871   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    0.6247   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -1.7532   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -1.4628   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    0.0655    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810    0.6215    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    2.5582    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    4.1653    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.3580    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -1.1216   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -2.1700    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -3.4090   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    2.4990    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    2.7205   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -1.5244    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -3.1863    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -0.3953   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    1.0614    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.5666   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.6559    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -3.9518   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -2.2591   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    4.3480   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.8139    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -0.3514    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -0.6811    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -3.5008   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  1  0  0  0  0
  2 55  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445641

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
43
112
46
18
23
124
4
27
80
52
113
128
131
26
6
66
10
55
65
118
79
74
92
116
36
98
38
51
45
107
93
60
129
54
19
11
72
57
83
69
31
130
13
7
122
16
106
37
34
12
30
8
133
85
41
15
32
89
105
24
84
9
95
63
2
109
87
136
59
103
138
123
47
17
108
5
28
22
117
68
76
134
14
127
137
71
39
53
121
21
25
61
50
99
75
104
90
135
102
82
119
42
120
100
33
20
3
126
96
114
64
88
56
73
58
78
86
81
35
70
94
44
132
67
115
111
125
62
101
48
97
49
91
77
110
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
14 0.14
17 -0.29
18 -0.29
19 0.06
2 -0.65
21 0.66
3 -0.57
47 0.15
48 0.15
51 0.4
55 0.5
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
3 2 3 21 anion
5 4 5 7 12 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006CCC900000001

> <PUBCHEM_MMFF94_ENERGY>
5.92

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 18265895757392097672
12633257 1 18126022669865323327
12712778 12 18338503244635420490
12788726 201 18268444588622780308
13122387 1 16608299283029614719
13140716 1 18270409407343674257
13947920 75 18335993012935274548
14178342 30 18342183206605567404
14251757 5 17977131224853264478
14466204 15 18410007758333467182
16120349 306 18337103458811360578
17977361 122 18410009935897470117
19930381 70 17692817399383198831
20600515 1 18413674617012463812
20765182 5 18410848829110191730
21673915 165 18268991994952192792
3052486 1 18338531793377917414
445580 42 18334863852378199361
57091435 65 18050581637946105467
58250162 1 18341050718413629923
6287921 2 17693379932112466763

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
8.98
5.24
1.36
7.56
0.91
0.07
1.31
-2.02
-2.27
-0.51
0.83
-0.15
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.564

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$