1222050
  -OEChem-04242420123D

 36 37  0     0  0  0  0  0  0999 V2000
    1.3876    1.6692   -0.0961 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -2.3738   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.0556    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -3.1642    0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.0698   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.6272   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.3188    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.9754   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.5265    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.8874    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    0.2105    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    0.8336   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -1.5016    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -2.2298    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    1.5863   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.5029   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.3136    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -3.6689   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    2.2172   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -3.6292   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    1.4548    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    0.1463    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -2.5201   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.2601   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -1.5105    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.5564    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -4.4051   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -3.9412    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    3.2870   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -4.6054   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -2.8849   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -3.3351   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    3.4519   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.5531   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    1.8139    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -0.7881    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1222050

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.09
11 0.1
12 -0.05
13 0.18
14 0.81
15 0.71
16 0.71
17 0.05
18 0.28
19 -0.15
2 -0.43
21 -0.15
22 -0.01
26 0.37
29 0.15
3 -0.28
33 0.37
34 0.37
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.49
8 -0.8
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 3 17 19 21 22 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>
0012A5A200000001

> <PUBCHEM_MMFF94_ENERGY>
44.9764

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334010592679629797
10411042 1 17544756729336509778
10493431 412 18410574019543149877
10616163 171 18338518522177015835
10967382 1 18410011009438795112
1100329 8 18410568458082910106
11578080 2 17201629189624659722
12107183 9 17331684549007456985
12553582 1 16970554309639162967
12788726 201 17904757035801511802
13140716 1 18335414690735199626
13583140 156 16806422761387242104
138480 1 17618786851756085567
14787075 74 18272930570167935725
14790565 3 18411424998741516801
14931854 50 18124850578113136815
14955137 171 17973998463013304722
15196674 1 18409450263188854937
17138139 8 17771308085936955087
18681886 176 18267578014467240322
19591789 44 18410856529580319255
20028762 73 18200585900247295143
20645477 70 18191583039515430421
21197605 99 18337122250027230931
21236236 1 18197217164386517046
2255824 54 18123754153711750891
22620623 9 17914908762062263062
23227448 37 18341051933868457708
23558518 356 17901104440983601456
23559900 14 17977095761160731137
239999 70 18199191697969779606
25147074 1 18115296904393505498
266924 87 17330272187097153821
3060560 45 18266742372544878830
3178227 256 18264502684649666986
335352 9 18410013230970868820
33824 294 18335985263912400449
338550 245 18261961850695425534
350125 39 18336828563962176748
474229 33 18408887356069036081
5104073 3 18335143038269775593
5171179 24 17411335825154260360
5486654 2 18412549824843063109
59755656 520 18408884057792434108
633830 44 18201441311830007005
6438718 38 17917145134432821647
7364860 26 18193839232347397545
8272917 22 18125444107858651317
9709674 26 18120660120023753451
9999458 23 18261395495033677774

> <PUBCHEM_SHAPE_MULTIPOLES>
417.29
9.56
4.35
0.69
3.16
4.07
-0.02
-6.71
0.18
0.48
-0.58
0.06
0.26
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.932

> <PUBCHEM_SHAPE_VOLUME>
235.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$