6419835
  -OEChem-09092308553D

 50 53  0     1  0  0  0  0  0999 V2000
    2.8725   -0.8181   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    0.4244    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    3.9773    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805    1.3471   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -4.5254    2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    2.0738    1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -5.8594    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -1.0257   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    3.6174    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070    1.2832   -0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.3423    0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4576   -0.7061   -0.6410 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4406    1.7055    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.5987   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.3640   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.0860   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    2.7516    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    0.2796   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -2.6821    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -2.7522   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    2.6672   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.4310   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.3346    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -3.9508    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -4.0209   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -4.6203   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.3209    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    2.4859    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    0.1435   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.1306   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.4729    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    1.2953   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    0.0762    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.4201   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.4133    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    2.1338   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.6840   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.1702    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.2980   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    3.5655    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -4.5369   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    4.6515    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582    2.2379   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    3.4033    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.7769   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.9177    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -6.1189    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -0.8528   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    4.3289    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692    2.1756   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6419835

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.53
11 0.28
12 0.42
13 0.14
14 -0.14
15 0.08
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.08
23 0.63
24 0.08
25 -0.15
26 0.08
27 0.09
28 -0.15
29 -0.15
3 -0.53
30 0.08
31 0.08
32 0.08
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 14 15 17 18 21 22 rings
6 16 19 20 24 25 26 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0061F57B00000001

> <PUBCHEM_MMFF94_ENERGY>
95.9559

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18412824655584377661
10119406 146 18341623624898342014
10675989 125 17905045846851733377
1100329 8 18409724033411507266
11135926 11 18338230449935626261
11421498 54 17489034734270694473
11719270 70 18339634538720558232
11991303 11 18189342423459078398
12107183 9 17189823342783942345
12156800 1 17910645968129284210
12293681 160 17917996070295958760
12788726 201 17904750429910117714
13150687 139 18343306955187125278
13631057 29 18130503132967905589
13692114 37 18128803304622931694
138480 1 17762621685620045015
14190465 44 18196643219866282560
14675020 138 18270381828810067056
14790565 3 18411982481111600877
15131766 46 15721943859272859044
15250474 111 18198327482774450255
15400415 2 18411138009375087645
15484559 13 18269562650077086742
15664445 248 17909556060148569142
15927050 60 18410293627653182422
16728300 4 17245242147748949002
16993438 75 18190466146097648499
17138139 8 17773292708276718647
18365409 1 18266458900756529311
18681886 176 18270955744336824754
19301676 85 18125462838834438310
19319366 153 18342168952152093431
20028762 73 18128534869436041710
20197701 30 18411699902480912100
20721686 124 18188763951536404131
21033648 29 18340762732378236576
21049683 118 18195221486341816376
21133410 52 18051106143337329550
21133410 62 18118940694735357375
21133410 90 16481930732787411275
21641784 216 17183924995081125924
21796203 349 17186760150148289387
23558518 356 17901387015798967936
23559900 14 17914045396526652833
23576562 1 18045515359439533844
335352 9 18412548713522641756
3380486 145 17543931442911875155
3493558 16 17177707234918206213
38695281 34 18410293601101805945
4058900 60 18336554832421227625
4258327 124 17752499904256696700
4409770 3 18194125337404959155
59755656 520 18409442622499869814
9658208 31 18271237348252569456
9981440 41 18408327691907878715

> <PUBCHEM_SHAPE_MULTIPOLES>
599.85
12.72
6.75
1.08
3.09
10.44
0.26
-16.78
-2.7
0.61
1.38
0.18
1.07
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.369

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
