75300597
  -OEChem-04192421323D

 60 63  0     1  0  0  0  0  0999 V2000
    5.6313   -4.2638    1.3736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    1.4083   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1708   -0.1209   -1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -2.2024   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    1.0404    1.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.3896   -0.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.0547   -0.8908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    0.8241   -0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -0.0743   -1.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359   -1.7933    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -1.2257    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -0.9197   -0.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8504    0.0783    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -2.1899    2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    0.1423   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.4131   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.0864   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    1.0762   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.0178   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.9104   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.0342   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    2.2841    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -1.0239   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.9621   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.2291    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.0413    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.5146   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.8889   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -2.0339   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -3.0393    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    3.4045    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    4.6902    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -3.0351    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    4.6352    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.5820    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -2.0796    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689   -2.7314    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.9967    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648   -1.5663   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    0.8875    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001    0.4165    3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079   -0.0471    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506   -3.1228    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -1.7570    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4814   -2.4378    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    0.5239   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.8298   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.7561   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.0724    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    3.5761   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    1.6249   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -2.0400   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    2.0591   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -3.8059    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    3.3696    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    5.6483   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    5.5503    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -0.3768    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    0.4333    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.2918    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 53  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 23  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 31  2  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 32  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 33  2  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75300597

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
12 0.36
15 0.66
16 0.14
17 0.72
18 0.13
19 -0.02
2 -0.65
20 -0.3
22 0.05
23 0.31
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.18
34 -0.15
35 0.28
4 -0.57
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.5
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.73
7 0.33
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 9 acceptor
3 11 13 14 hydrophobe
3 2 3 15 anion
3 7 8 18 cation
5 7 8 16 18 20 rings
6 21 23 26 29 30 33 rings
6 22 25 27 31 32 34 rings
6 9 19 21 23 24 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
047CFEF500000001

> <PUBCHEM_MMFF94_ENERGY>
115.945

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.064

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17914059960804101712
11421498 54 18337963290285184714
11456790 92 18338241445626761241
12788726 201 18267309729567307990
13009979 54 18193834843846032030
133893 2 17484481824429961476
13583140 156 18335987562442837175
14068700 675 17988914536428769177
14950920 106 18198085727639924131
15439362 3 17837768199301457236
17980427 26 18053924424004131140
19319366 153 18263089967296309046
20642791 105 17977091371799269476
21639891 77 17770764733703137784
23559900 14 17894911854399768871
244849 19 18115871965706406561
24941158 1 18191594248694297795
3411729 13 17416386866087895352
376196 1 16910587465341694000
4058900 60 17836082651890884996
4073 2 17168153351136561735
42626532 9 17967823747445394905
513532 50 18041267880910239635
57527293 21 16771791478861975686
5895379 119 14619702001747266787
6086070 43 18272922822389507349
79837 15 17261032121912486528
9841814 1 18201726175561943436
9896288 288 17621872098885462162

> <PUBCHEM_SHAPE_MULTIPOLES>
678.75
14.56
5.1
2.35
21.91
4.04
-1.24
-12.91
-0.37
-7.31
-2.95
1.31
-0.16
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.75

> <PUBCHEM_SHAPE_VOLUME>
371.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$