64962670
  -OEChem-04242404093D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.3546    1.9626   -1.5549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    1.5520    1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -2.6224   -1.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.4120    0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.6718   -0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.1095    0.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    1.3189    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0765   -1.7900   -0.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4492    0.5304    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    0.9277    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -1.7342   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.2548   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -2.6457    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.0904    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.0509    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.9725   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.8681    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    1.2579   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -0.5828    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    0.4802    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -0.5344    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.8800    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -2.2569   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    1.8483    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.4441   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.6305   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.7538   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    3.0924   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.7011   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -2.1398    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -3.5780    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -2.9225    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -0.0663    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.4967    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.9498    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6860    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    2.0830   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -1.1846    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    0.7031    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962670

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 0.57
14 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
26 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 14 16 17 18 19 20 rings
6 4 5 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF406E00000002

> <PUBCHEM_MMFF94_ENERGY>
80.9678

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16676143075948212060
10922049 32 18334574663576979730
11132069 177 18342177807826024755
11578080 2 15360485707182748190
12119455 92 18342170089891048138
12236239 1 16056882420852558177
12403814 3 18261950851268498829
12592029 89 18333729096459925474
12670546 56 17604135013122660112
13140716 1 18198058290465371912
13380535 76 18341898523430522978
13583140 156 17459169893694181346
14178342 30 17749680606129064523
15219456 202 18410578353513012351
15375358 24 18186800267029689717
16945 1 17917716820164612553
18186145 218 18341066132845507211
19784866 9 18410288082074079872
20645477 70 18200871756585824679
21524375 3 18340483473350701970
22182313 1 18267862788073558956
23114952 82 18267596714411715461
23227448 37 17973448994619048052
23402539 116 18187637046490656463
23419403 2 16394867673614085896
23557571 272 18041001713429424365
23558518 356 18125742104999810192
23559900 14 18042697104271893510
238 59 18123998352984019293
25 1 18273215304671064937
2748010 2 18266182725204776887
4072396 5 18342444912295785578
5104073 3 18115595816890173817
58051976 378 18409164394444743757
59755656 215 18341616962717802046
6138700 20 18267587914884218086
77492 1 16128374827348852171
81228 2 17475206468306395330
81539 233 18411981351466461318
8272917 22 17774171097976953981
84936 31 17988650640230708911
9999458 23 17385722526023309656

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
7.83
2.52
1.34
0.1
0.75
-0.36
-2.43
2.14
-0.57
-0.76
-0.38
0.34
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.694

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$