6782
  -OEChem-04242413403D

 42 42  0     0  0  0  0  0  0999 V2000
   -2.2840   -0.1709   -0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.2666   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    0.7183    1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.4956    1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -2.0429   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -1.7664   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -1.1415    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.4768    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -2.7927   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.0296   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -0.6435   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.1030   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.6595    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.3654    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.7009    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.1255    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    2.8374   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    2.2850   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.7569   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    3.4809   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -1.4122   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.8204   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -0.6273    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.7409    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -2.2991    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.3731    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -3.4353   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.4250   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -2.0971   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598   -3.6571   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894   -2.4998    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -3.6882    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   -0.8630   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -0.5152    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.3105   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -3.3316   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -3.9182   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -3.0923    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    3.0588   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.1081   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    4.6883   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    4.1987   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6782

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.09
14 0.09
15 0.63
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 5 9 10 hydrophobe
3 6 11 12 hydrophobe
6 13 14 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001A7E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9665

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16815201064618227659
11069576 57 17553178305594937735
11315621 246 18270695164693027510
11578080 2 17987221400276092793
12107183 9 18341345452851624203
12553582 1 18261107452730341947
12633257 1 15051450582648363495
13004483 165 18338505357411494911
13009979 54 18058746804583290571
14251757 5 18189884323777691277
14863182 85 17765141061811544040
17539 30 18264478495114280741
1813 80 18337662113539347267
19141452 34 18270407061879794769
20291156 8 18341890839786979367
20388580 30 18268428112985976823
20602899 9 17694771931166314881
20645477 70 17901654192782324303
20671657 53 18410292557715065863
21421566 26 18340206289093591574
21634736 98 18267586986316506006
23598288 3 17971775284159461988
23598291 2 18339934817554571329
3060560 45 17396972935141923981
4280585 95 18335969948370473658
46194498 28 17753030981120209655
531348 171 17831871149169114766
59124914 9 8646503920247768966

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.2
5
1.2
4.39
2.08
0.29
-12.22
-1.31
-0.92
-2.16
-0.6
0.03
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.88

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$