11174243
  -OEChem-10012103013D

 38 37  0     1  0  0  0  0  0999 V2000
    2.8974   -0.5515   -0.5155 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8155    1.3391    1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    2.6414   -1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.1585   -1.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    3.0881   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -1.2974   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -2.3589   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.2715   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   -0.0665    0.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.4823    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    1.7032    0.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671    0.6505   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    0.0740   -0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861    0.5106    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    1.1251    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.5435   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -1.2751   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -1.7084    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.9769   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -4.0360    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    1.4250    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.2677    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    2.3474    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.3019   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.3793   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    0.8253   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -0.1010    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.8588    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.0572   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    0.8177    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427   -0.2571    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -1.4070    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    3.1872   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -3.2954   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -2.0338   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -4.4411   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -3.6569    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -4.8532    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11174243

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.25
11 0.36
12 0.06
13 0.33
14 0.19
15 0.57
16 0.66
17 0.66
18 -0.09
19 -0.29
2 -0.57
20 0.14
29 0.37
3 -0.65
30 0.36
31 0.36
32 0.15
33 0.5
34 0.15
35 0.5
4 -0.65
5 -0.57
6 -0.5
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 3 5 16 anion
3 4 7 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AA816300000001

> <PUBCHEM_MMFF94_ENERGY>
22.5584

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18268713989966198742
12107183 9 18125450709218455473
13533116 47 18341889758040601251
13899415 180 18041553633896130572
13955234 65 18340210803284094368
14178342 30 17628929923593775744
15842332 3 18056787405869388792
17492 89 18409448102920655307
17539 30 17683520642054762964
1813 80 18266753380730473574
18186145 218 16950561116828338393
20281475 54 18272370919039385849
20388580 30 18337395950569251296
20626108 58 18338793408367900714
20645477 70 18187364371627810993
21054139 6 17983574397003915572
235170 7 17823121497237174367
23557571 272 15984556485362880848
23559900 14 18411692167165600035
3004659 81 18202292398380658037
3421961 26 18410292484927254320
5104073 3 17989211469172081419
5281201 14 17967530194740956101
633830 44 17676203594072254337
7970288 3 18192712237578381474
88748 71 18411140238394224387

> <PUBCHEM_SHAPE_MULTIPOLES>
370.26
11.3
4
1.29
8.54
0.93
-0.13
10.7
0.31
-6.71
-0.51
0.55
-0.32
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.378

> <PUBCHEM_SHAPE_VOLUME>
225.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$