68448658
  -OEChem-05052407113D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.6088    0.4314    1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.9489   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -0.3011    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -0.3857   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.3607   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.0626    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.0537    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.7924   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.4897    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.8164   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -1.4657    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.3125    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -0.3608   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.4585    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -0.3706   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    0.4486    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    0.0342   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    0.2669   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.4081   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.6727   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -2.3931    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.3520    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.6827   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    0.7856    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.6929   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4297    0.7636    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0266   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    2.6258   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -1.1673    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68448658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
28
51
33
55
30
54
59
18
50
35
60
29
53
16
2
49
26
14
4
24
9
42
12
46
56
13
27
19
21
52
17
3
34
40
8
57
61
5
32
58
48
44
10
15
62
6
47
25
37
31
45
7
38
41
22
36
43
20
23
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 0.2
5 -0.14
6 0.42
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 5 8 9 10 11 12 rings
6 7 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
28

> <PUBCHEM_CONFORMER_ID>
0414719200000001

> <PUBCHEM_MMFF94_ENERGY>
45.485

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16343429414262912313
10912923 1 18272651251301432171
11287383 113 18041000665483530931
12107183 9 17550956884010596419
12236239 1 18131630080187424350
12403259 415 16877941637555887877
12403814 3 18342458111010081485
12616971 3 18343021086020870829
128620 24 16773796995742575413
13167823 11 18342737403684580423
13675066 3 16660368099277135859
13760787 5 18413108359722539277
14386348 63 16805606953597434490
14573314 32 16371001871584398863
15375358 24 17167863075470706899
15788980 27 18341332219191721183
17804303 29 14562819867385761287
17834072 33 18341328976586546735
18186145 218 17240487974806807713
19050596 39 18272933821120243931
200 152 18409443665950101349
20279233 1 17167867447911119979
204376 136 18334298698880091111
20645477 70 18114178597140172226
21033648 29 17531231885958371797
2297311 6 15482679000386218257
23402539 116 18408037395179234749
23557571 272 15626227896549336705
23559900 14 16081090351213315402
26918003 58 18040156210235310009
300161 21 17988637472203707559
3268164 11 16415190144989375701
3411729 13 14708073118942845798
34797466 226 15267063704495043241
351380 180 17458060473787902349
42 15 13262674850577581621
474 4 18265897037234861992
4990 188 16009031652915040539
5104073 3 18261392312209561506
542803 24 18273217495331154725
573450 72 17775000151071661299
69090 78 17749110010759693339

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
11.73
1.2
1.14
2.17
0.04
-0.01
0.98
-0.15
-1.04
0.04
0.51
0.08
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.768

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$