60401090
  -OEChem-05142404143D

 39 41  0     0  0  0  0  0  0999 V2000
    1.2134   -2.6109    0.0392 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    1.7780    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    2.0087   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.3383   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.8169    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.7060   -0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.2177   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634   -0.4670    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    0.8846    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.8587   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -0.1396   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -2.2120   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.9709   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.2873   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -1.6059    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    3.1867    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.0063    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -1.5717    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    3.5193    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    0.6347   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -0.5061    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127    2.0520   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -0.1405   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -0.5648    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -1.0663    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    1.1817    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.6938    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -2.9900   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    0.2744   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.7263    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    3.4716   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -2.6199    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    2.9739    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    3.2161    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    4.5912    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821   -0.5652    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938    2.1788   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    2.4726   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    2.6286    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60401090

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
60
59
26
56
8
54
50
55
19
35
30
20
61
48
57
6
32
36
47
3
43
41
51
16
53
37
9
46
44
12
52
62
39
38
10
49
18
27
2
28
21
4
33
13
45
5
29
7
25
11
15
63
22
24
42
31
34
58
17
40
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.09
11 -0.09
12 -0.11
13 0.1
14 0.81
15 0.71
16 0.28
17 0.05
18 -0.15
2 -0.43
20 -0.04
21 -0.15
22 0.18
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
28 0.15
29 0.37
3 -0.57
32 0.15
36 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.01
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 10 11 12 13 rings
5 4 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0399A5C200000001

> <PUBCHEM_MMFF94_ENERGY>
37.7023

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16677516851630169533
10688039 33 18040152898689359701
10906281 52 18262536856959656460
1100329 8 18337672039593669162
11646440 116 18342184383637116443
116883 192 18126294034198973022
12293681 4 18259993686026794467
12403259 226 18193274328801132411
12403260 363 18265892639288402519
12507557 5 18412547630647070171
12788726 201 18337674118489657792
12838862 33 18266441141162159721
12954195 1 17985004608892875734
13140716 1 18265892635030092050
13402501 40 18409445869622063973
138480 1 14663865630007893585
14466204 15 18408880750293199578
14765038 42 18057621879697938513
14790565 3 18264776648024346028
14866123 147 17041200135026721939
15042514 8 16822766739969078698
15081414 286 18342188734375715562
15196674 1 18410293566990208255
15238133 3 18260838085266094318
1601671 61 18409728456900196238
19784866 9 18334293180216179610
21033648 29 17703214191855481627
21267235 1 18410022051858196599
21279426 13 18267022756525868054
21421861 104 17751067025725250066
22113638 7 18341329002029153669
221357 26 18410291420070647133
23402539 116 18272081699640489663
23559900 14 18341613655751739678
335352 9 18408886234945539110
34934 24 18412258441624687886
350125 39 18265337403106943515
3524813 1 18114173138600203669
3680242 22 18261111820701233578
5104073 3 18263649631056319571
58260988 647 14418961866368260432
59755656 215 18339929212902455214
653340 110 18197495134438546520
7226269 152 18408316679622384760
9981440 41 17114092829393611137

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
10.92
3.58
0.75
2.87
2.06
-0.01
-0.25
-0.78
0.89
-0.4
-0.31
0.2
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.867

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$