46195908
  -OEChem-04252403093D

 54 53  0     0  0  0  0  0  0999 V2000
    7.2445   -0.3283    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491    0.1572   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.9226    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.3601   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    1.5702    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    1.3730   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -1.9531   -0.4543 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.3589    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    2.3916   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.6172    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -2.4848    0.2772 C   1  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    2.6962    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -0.7904    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.8263   -0.2318 C   1  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.4488   -0.5696 C   1  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.5631   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.7269   -0.3709 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.7869    0.6216 C   1  0  0  0  0  0  0  0  0  0  0  0
    1.4496    3.8747    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -0.2562   -0.1242 C   1  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -2.9375    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.3076    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -0.3379   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -1.9614   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.6036    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    2.0755    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    0.8470   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    2.3539   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -2.5766   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.9410   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.3771    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.7392    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.8647   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    3.3441   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059    1.2104    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246    0.5552   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -1.9286    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -3.5266    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    3.1937    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.7463    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.7278    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9900   -1.2076    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.1831   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.4516   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -3.0880   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    4.5065   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    3.0558   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386   -1.8434   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -1.8001    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.1454    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    2.9543    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    4.4946   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    4.4164    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -0.0020    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  ISO  7   7  13  11  13  14  13  15  13  17  13  18  13  20  13
M  END
> <PUBCHEM_COMPOUND_CID>
46195908

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
11 0.14
13 0.14
15 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
45 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02C0E4C400000001

> <PUBCHEM_MMFF94_ENERGY>
0.3532

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18410570686711838238
10730089 173 18410575072047592162
10864689 126 18196369217430754260
1100329 8 18410576201887631177
12596602 18 17313104128993843643
12838862 33 18337657626158339813
13402501 40 18341610408349859936
14647877 51 18268145546882059216
14765038 42 18128831737680906617
18336668 15 18113621196384458325
20721686 56 18191868036328569835
20765182 5 18341615876001710529
5047190 69 18340757201108445824
57676310 188 18046354291164821252
59567204 34 18410293618672143156
7062679 6 18335424564633112214

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.31
4.41
0.86
20.99
4.47
-0.04
-4.7
0.17
-2.29
-0.05
0.25
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.762

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$