11239232
  -OEChem-04262410343D

 76 79  0     1  0  0  0  0  0999 V2000
   -1.1392   -3.0211    2.4069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -1.2217   -1.4550 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    0.6022   -2.6100 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    0.6262   -0.7331 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    3.6659    1.2184 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.2314    1.2239 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    4.1918   -0.6471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    2.6366   -1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6647    1.0270    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.9959    2.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.9203    0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161    0.5946   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.4773    0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.5919   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    2.2888    0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8027    0.8315    0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3202    2.2733    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.0190    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    2.6326   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.5439    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -0.8119    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8921    0.7134   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.2047   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -0.2581    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3620    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    1.0579    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -0.9670    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746    0.4357   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.6028   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.2353    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.7266    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -1.6128    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.5618   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    1.0653    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -0.5750   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -3.5050    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -3.0390   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    2.0892    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    0.4491   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    1.7812   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -4.8419    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -4.3759   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.1198   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    3.5137    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -5.2774   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    3.0115    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4710    0.5759    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600    2.5088    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0245    3.0089    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -0.9019    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -0.2399    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.9084   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    3.6226   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    0.3323   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -1.5588   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    3.3103   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.8431    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4660    0.3690   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592    1.2463   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630   -0.5114   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -3.2164    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -3.4121    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.6717   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -0.7201    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -1.8921    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -2.4221    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.4558   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.8262   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.2413   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.3134    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -1.6052   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -2.3528   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    2.5795   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -5.5577    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -4.7152   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -6.3183   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 43  1  0  0  0  0
  3 43  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 44  1  0  0  0  0
  7 44  1  0  0  0  0
  8 19  1  0  0  0  0
  8 56  1  0  0  0  0
  9 22  2  0  0  0  0
 10 27  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 54  1  0  0  0  0
 13 20  2  0  0  0  0
 13 26  1  0  0  0  0
 14 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 55  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 38  1  0  0  0  0
 34 70  1  0  0  0  0
 35 39  2  0  0  0  0
 35 71  1  0  0  0  0
 36 41  2  0  0  0  0
 37 42  1  0  0  0  0
 37 72  1  0  0  0  0
 38 40  2  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 73  1  0  0  0  0
 41 45  1  0  0  0  0
 41 74  1  0  0  0  0
 42 45  2  0  0  0  0
 42 75  1  0  0  0  0
 45 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11239232

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
113
85
75
145
72
50
141
110
29
142
74
131
8
78
149
4
100
47
66
143
71
93
140
112
99
33
129
62
98
125
109
151
12
53
40
114
135
96
92
124
123
83
104
45
147
73
116
22
42
88
120
134
133
86
58
84
107
115
121
103
51
117
77
144
82
138
128
80
106
68
59
56
21
122
102
132
130
55
139
28
44
39
35
148
101
9
119
90
137
64
91
36
63
18
118
89
5
43
146
32
16
69
65
152
24
23
54
95
87
6
60
46
79
126
38
67
150
13
70
97
105
108
19
31
136
34
10
127
76
48
61
111
30
25
20
11
81
94
57
2
27
49
7
15
26
37
41
17
3
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.18
10 -0.57
11 -0.84
12 -0.73
13 -0.62
14 -0.48
15 0.37
16 0.3
18 0.37
19 0.28
2 -0.34
20 0.41
21 -0.15
22 0.57
24 0.12
25 0.2
26 0.16
27 0.57
28 0.06
3 -0.34
30 -0.14
33 0.3
34 -0.15
35 -0.15
36 0.18
37 -0.15
38 -0.14
39 -0.14
4 -0.34
40 -0.15
41 -0.15
42 -0.15
43 1.16
44 1.16
45 -0.15
5 -0.34
54 0.37
55 0.15
56 0.4
57 0.15
6 -0.34
7 -0.34
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 12 donor
1 8 acceptor
1 8 donor
1 9 acceptor
3 11 13 20 cation
3 25 31 32 hydrophobe
5 11 15 16 17 18 rings
6 13 20 21 23 24 26 rings
6 29 36 37 41 42 45 rings
6 30 34 35 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AB7F4000000001

> <PUBCHEM_MMFF94_ENERGY>
167.4292

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18336270055078481271
11062273 19 17833826076136993639
11991303 11 18343300409509721319
12522641 33 18411419472078410543
12664476 115 18260264140028343492
13150687 139 18411706473849836847
14068700 686 17335051747390592592
1454969 45 18410569575222299573
14790565 3 18412261740285678331
15064981 194 18118129296984756023
15131766 46 15720538618761120238
16090146 7 17988659492216581578
21781055 127 17844813581848321818
23559900 14 18059857264320047922
24771750 20 18270122288253124558
249057 3 18342179968996310982
27425 322 17822869662141633030
4149490 64 12463271631884770423
469060 322 14418411173782614106
5109719 28 18339368457661049721
57527295 17 18116717503845821682

> <PUBCHEM_SHAPE_MULTIPOLES>
846.77
22.31
5.62
1.86
25.4
3.88
-0.02
-19.72
-8.41
-2.08
-0.33
-0.86
0.83
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1819.159

> <PUBCHEM_SHAPE_VOLUME>
472.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$