118025540
  -OEChem-06192423253D

 72 76  0     1  0  0  0  0  0999 V2000
   -1.6487   -2.0009    2.9482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.5323   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.9787    1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.2209   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.7597    1.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -1.7049    0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.6824    3.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -4.2851   -0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.3052   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521    0.8184    0.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.0983    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9072   -1.1240    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.0988   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    0.2792    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.2133   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    2.4275   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.0620    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    2.3952   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    2.5476   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.2124    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.9843    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.6706    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.5170   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    2.1819    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.9932    3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.6497    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    2.3342   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -2.2695   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -3.3001   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -3.9138    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.1249   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -3.2431   -2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -1.0542   -3.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -2.0981   -3.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    2.1350    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    2.1631   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188    2.0166    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662    2.0446    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -0.2538   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932    1.0482    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -2.1083   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.5826   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229   -1.7478    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.4449   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.0301   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    0.6883    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    0.2235    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    2.2225   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    0.8815   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -0.2408    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    2.6894   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    2.0996    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    2.6361   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0357    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.6834    4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.5791    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -5.1570   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.3232   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -4.0555   -3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.4227   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -0.1767   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.0227   -4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    2.3031   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.2599   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    2.9007    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064    1.8821    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -0.4812   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -1.1799    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291   -0.0076   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1327    1.3803   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2058    0.1326    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070    1.8033    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 35  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 50  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  2  0  0  0  0
  7 25  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 27  1  0  0  0  0
  9 35  1  0  0  0  0
  9 60  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 30  2  0  0  0  0
 23 27  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  2  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 63  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118025540

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
85
8
156
80
153
95
72
92
151
36
140
141
59
60
71
41
65
58
18
154
38
57
62
105
115
128
21
81
40
16
123
47
120
134
75
136
63
98
131
17
48
118
39
3
112
126
108
122
61
77
88
74
12
54
73
68
157
93
149
30
137
106
125
148
67
103
135
2
53
64
52
20
99
102
150
49
107
147
35
139
145
121
43
130
144
124
70
94
89
142
31
14
109
97
69
110
46
56
79
101
34
100
50
13
82
76
138
11
33
133
32
78
83
19
51
27
143
91
146
119
152
84
29
25
96
23
66
9
87
86
22
55
6
116
111
42
10
28
117
37
7
104
129
90
44
127
155
113
114
24
4
45
132
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.18
10 -0.81
11 0.37
13 0.3
15 0.3
16 0.54
17 0.72
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.36
22 -0.05
23 -0.15
24 -0.15
25 0.16
26 0.18
27 0.12
29 -0.15
3 -0.57
30 -0.3
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.62
36 -0.14
37 -0.29
38 0.41
39 0.27
4 -0.66
40 0.27
5 -0.87
50 0.4
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.27
58 0.15
59 0.15
6 -0.62
60 0.37
61 0.15
62 0.15
63 0.15
66 0.15
7 -0.62
8 0.03
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
1 8 cation
1 8 donor
1 9 donor
4 5 6 7 17 cation
5 8 22 28 29 30 rings
6 18 19 20 23 24 27 rings
6 28 29 31 32 33 34 rings
6 4 11 12 13 14 15 rings
6 6 7 17 21 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
120

> <PUBCHEM_CONFORMER_ID>
0708ED4400000001

> <PUBCHEM_MMFF94_ENERGY>
105.8219

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.14

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17416386857577030320
11607047 403 18263370196585466175
12156800 1 17630023066122668127
13165054 60 16406224520665205239
14017578 113 18263651813844515819
15297060 5 17917703583249797771
15444296 7 18342175578864618468
15968369 153 18267018547674410304
21133410 62 17458611281979456869
21716022 299 15551650076074771207
22121540 332 16371267945156617805
23516275 137 18127720178369301435
469060 322 17325995795840144447
563151 248 18412259558073390428

> <PUBCHEM_SHAPE_MULTIPOLES>
778.45
13.97
4.97
3.12
17.86
1.81
-0.36
-9.97
3.31
1.45
-1.74
0.75
2.84
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1677.639

> <PUBCHEM_SHAPE_VOLUME>
428.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
