40490664
  -OEChem-12272223363D

 55 55  0     1  0  0  0  0  0999 V2000
   -1.8438    1.8269   -1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    1.0751   -2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    0.2631   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.8004   -0.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7320    1.8932   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3065    2.5058    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.6882    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    3.2019    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -0.2826    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    2.7354    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.4558    2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -1.3345   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.2288    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.0750    2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -1.6735   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.2749    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -2.6626   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -3.5771    2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -2.7670   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.9073   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -1.1610   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.3132   -2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.3541   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    3.8430   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    2.3284   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    1.4339    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    2.8889   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.1559    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.0280    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    4.1463    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -0.1121    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    3.3027    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    1.5492    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.3143    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -1.9923   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.1332    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.3717    3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.0058    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.2178    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.7603   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -2.1269   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -2.1505    4.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -2.3321    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -3.3655   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -3.7459    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -3.5662    3.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -4.4215    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -3.5312   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.1889   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -2.5749   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.5135   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.8872   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    0.4672   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.9483   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.5066   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40490664

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.3
10 -0.29
11 0.14
12 -0.29
15 0.28
17 -0.29
19 -0.29
2 -0.65
20 0.14
22 0.06
23 0.66
24 0.1
25 0.1
3 -0.57
30 0.15
31 0.15
32 0.15
35 0.15
4 -0.05
44 0.15
48 0.15
5 -0.05
55 0.5
6 0.23
7 0.23
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 19 20 21 22 hydrophobe
5 10 11 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0269D6A800000004

> <PUBCHEM_MMFF94_ENERGY>
16.0693

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
12467345 10 18118390762283873386
13615921 28 14791692777135741386
14251757 17 17775286097066947298
20397935 3 16405892433608500978
21795232 40 15623665098950307592
23419403 2 16845287315000821262
35225 105 16085077274332298286
3524813 1 17703228532656252686
469060 322 17630355019992686864

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
5.52
4.46
3.87
0.04
0.78
-2.6
-0.37
4.05
1.01
-1.53
-4.37
-1.62
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.928

> <PUBCHEM_SHAPE_VOLUME>
278.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$