6440397
  -OEChem-06042102463D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.9970   -0.0621    0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -0.9004   -1.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    2.5747    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -1.8954    1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.9446   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -3.0580    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.8783    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    1.9367    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -1.2465   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.3979    0.2482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2939   -0.7080   -0.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5022    1.6939   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -2.0050    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.2815    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.8136    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8231    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    0.1645    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    0.8419    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.7775   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    0.3293    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -0.7367   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -1.2902   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    0.6011    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.4004    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    1.8260    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.6722    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.8450   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -1.1115   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -1.2248   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.1180   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    3.4139   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -2.7479    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    0.4015    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860   -1.9784   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440397

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.34
11 0.34
12 0.66
13 0.66
14 0.03
15 0.71
16 -0.18
17 -0.14
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.65
30 0.15
31 0.5
32 0.5
33 0.45
34 0.45
4 -0.65
5 -0.57
6 -0.57
7 -0.53
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
3 3 5 12 anion
3 4 6 13 anion
6 14 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
006245CD00000001

> <PUBCHEM_MMFF94_ENERGY>
46.267

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.027

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18187651284244212129
10835480 77 18201148893472181552
10912923 1 17167865266389506352
11287383 113 18413106174011635448
11545043 162 18413106160767979264
11552529 35 15768916034560059055
11796584 16 18338517414028324962
12616971 3 17385735672602211508
13941219 33 18130520673308679923
14251751 18 18336831986692402582
146900 427 16630524090067534858
15788980 27 18202281398869212108
17844677 252 18341337755457742072
17870717 6 18333733507328014967
18927931 339 18334018310946701315
193927 3 18261402199176868483
19489759 90 18040431088079073704
200 152 17203601554344492560
20681677 155 18337390435947482825
21065201 7 18333725802109265320
21623969 137 17632581561066859390
21709351 56 18335700529398572772
220451 1 18041284262384959074
221490 88 18342177808068864792
2303208 19 18202292398697234142
23081809 10 13614521853522535708
23402539 116 18261391126904212084
23557571 272 18411702058539073381
23559900 14 18343016649842101440
26918003 58 18131070398640902664
314194 84 17203321200759993044
4073 2 18411984641928082490
4214541 1 18411138017447459900
4921388 177 18261114058753675757
5104073 3 18131070399110219994
5283173 99 18410009910270383592
531348 171 17677890115627298202
542803 24 16660650618263553164
633830 44 13840534108778535153
7495541 125 18272370914765452712

> <PUBCHEM_SHAPE_MULTIPOLES>
399.93
15.08
2.34
1.17
13.91
0.46
0.03
3.93
-0.12
-3.87
-0.1
-0.59
0.16
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.499

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
