6423493
  -OEChem-12162310363D

 60 60  0     0  0  0  0  0  0999 V2000
   -1.7371   -0.5410    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    1.2488   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    0.6022    1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.4613   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.2608    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -0.7161    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -0.5263    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921   -0.3838   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.0807    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -0.7944   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.3181    2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -0.4293   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    0.1488    2.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5861   -0.8053   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    3.6070   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    2.1980   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.2177    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -1.0056    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    3.7040    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    4.6376   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.9234   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.0609   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315   -1.8406    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.6764   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1233   -2.5935   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -2.5113   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -0.7711   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    0.8132    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.7982    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -0.2399    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.5962    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    0.0077    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -0.8964   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.6934   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.9850    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -0.6295    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203   -0.2965    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -1.8748    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.2020    3.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.3915    3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731    0.6477   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -0.9433   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.2274    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.0553    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037   -0.5369   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   -0.2806   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -1.8820   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    3.8301   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    1.9317   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    2.1550   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    4.7182    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    3.0230    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    3.4574    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    4.6007   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    5.6512   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    4.4590   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -1.9146    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -1.6210   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -3.2438   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -3.0974   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6423493

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.28
16 0.28
17 0.63
18 0.09
2 -0.43
21 0.09
22 0.63
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.57
4 -0.57
57 0.15
58 0.15
59 0.15
60 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
3 15 19 20 hydrophobe
6 18 21 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
006203C500000001

> <PUBCHEM_MMFF94_ENERGY>
42.3349

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11477941 20 18335138692100429516
11524674 6 12031792435559698640
11578080 2 17913217468101668253
11607047 141 17976265957138785651
12633257 1 11239713123754178250
12788726 201 17899385651138691957
13673619 4 17988919007383962842
13726171 33 13479952582570964239
13757389 114 18268422448357253925
13911987 19 17458339758141875627
13941219 33 12247687050427951964
13947920 24 16008748017870395336
14420673 8 16702304593637019095
16110190 28 14836118918534858554
16991981 162 18049148987059189848
1813 80 18124571306169259059
20721686 124 9235438649064089537
20721686 146 18048327644101367929
21403212 168 14476975488753342299
23559900 14 15792009042733877134
3610482 184 17823991030883760908
474113 269 15912464944784413975
484985 159 16343408527895065124
531348 171 18194399992648616034
57676310 167 15265959662299334555
6786 2 17624410875660579857
84936 31 17254514677177339313
999808 66 15985110712981632378

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
17.71
3.76
2.66
61.17
6.62
1.34
-14.07
-9.33
-5.9
-2.34
-1.25
-0.44
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.224

> <PUBCHEM_SHAPE_VOLUME>
305.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
