19809682
  -OEChem-04252417063D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.9457    0.0185    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -1.0678   -1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -0.0175    0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.7431    0.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1960    0.1408    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    2.2236    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -1.3592   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    3.1861   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -1.9304   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    3.1363   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -3.4232   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.0906    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.4216    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.7147   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.3092    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.8272   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.3153    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.4330   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.6425   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    0.6619   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.2805    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    2.3260    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    2.5580    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -1.8998    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -1.5235   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    2.9853   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    4.2057    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -1.7535    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -1.4178   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    2.1856   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    3.2761   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    3.9327   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -3.9690    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -3.8103   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -3.6331   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.9091    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.1376   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.7147    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -1.3250   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -1.1426   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19809682

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.63
2 -0.65
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
012E459200000001

> <PUBCHEM_MMFF94_ENERGY>
41.2654

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18114178696477990021
11056379 131 18410581651831799935
11796584 16 18124877851034184762
12788726 201 18114172005013752001
13583140 156 18055323926223056546
14178000 29 18196932395486680735
15842332 3 17459736034839965913
15961568 22 18116991290124859500
17357779 13 18198883947016154813
17539 30 18409439285674517749
1813 80 18265050417934774155
200 152 17095238137886264307
20645477 56 18265340495235457385
20645477 70 16844446025634114718
20871999 31 18410852123387264541
21065201 7 18339920420666180042
21426921 1 18409729526141454521
21713013 43 18272657813831969550
22094290 60 18410015420428243488
22182313 1 17845068775677366352
23402539 116 18260547835702982427
23557571 272 18343582906604056741
3057174 1 17470705738508547957
3268164 11 18333729087484992077
4921388 177 18270681952845869733
5104073 3 17417817193287650442
59755656 520 17842570539467716945
6049 1 18131060532927119800
621550 5 18131353059208020201
7471813 234 17968379051623449316
7615 1 17386832929250649528
81228 2 18335422344741324665

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
9.93
3.25
1.29
5.62
1.54
-0.13
-6.91
-1.92
-6.86
-1.33
0.65
0.48
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.364

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$