68862683
  -OEChem-04262413313D

 45 47  0     1  0  0  0  0  0999 V2000
    1.8496    2.9182   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    2.5897    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.9832    1.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.9556   -0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -0.1772    0.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.1950   -1.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    1.8849    1.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8850    0.7113   -0.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0063    1.0602    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.5450    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.7403   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.5577   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.4072   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.9378    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    1.9183   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    1.5400   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.2316   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -0.9759    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -1.3080   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.2778    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -2.5641   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -3.0879    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -2.1447    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -2.4767   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.8951   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    2.6833    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.5814   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    1.3782    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    3.1532    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    3.2010    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    1.8051    3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.9982   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.4925   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    2.5899   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -0.8635   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -0.4100    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -0.9942   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.6975    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -3.1913   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -4.1240    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -2.4688    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -3.0610   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    1.6342   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    2.9788   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -3.8046   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68862683

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
21
32
72
60
75
64
59
67
65
43
52
51
37
28
10
63
66
41
54
24
8
68
53
34
74
45
58
70
40
71
33
69
73
56
39
48
36
49
26
30
61
44
6
25
16
27
15
20
22
17
62
19
35
38
3
31
11
46
57
47
9
7
4
42
14
12
23
18
5
13
55
2
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
11 0.63
12 -0.14
13 0.12
14 0.18
15 0.57
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.36
3 -0.9
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.37
44 0.37
45 0.15
5 -0.63
6 -0.8
7 0.33
8 0.47
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 acceptor
1 6 donor
6 12 18 19 23 24 25 rings
6 13 14 17 20 21 22 rings
6 4 5 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
23

> <PUBCHEM_CONFORMER_ID>
041AC2DB00000001

> <PUBCHEM_MMFF94_ENERGY>
69.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11863208140716029049
10928967 22 18059575827387016902
11578080 2 17916852604194493321
12363563 72 17130966699300443472
12553582 1 18129659832681219847
12596599 1 18126299553616920686
12633257 1 17560817562561541835
12714826 92 18413387635850015641
13004483 165 17467339029435152794
13009979 54 18200320909919029378
13533116 47 18055351594872609331
13692114 37 15607071500975361979
13726171 33 17773622518689414288
14787075 74 17914335938316995320
15537594 2 18199483223354923207
15664445 248 17607231341230938429
17492 89 18410577266802676398
18603816 31 16911976840069941558
20291156 8 18342739611065655426
20626108 58 18115004352279570066
20775530 9 18410851062145506407
21033648 29 13685756986750439715
21634736 98 18337397037338635770
221490 88 18335145297437987490
22393880 68 18409739439342582228
23379529 103 18127422155052846422
235170 7 17313657269384541431
23559900 14 18336532889665258533
23598288 3 18130795525192352405
238 59 18116154561490356442
339767 52 18195797480338131706
340366 18 18116715101824999029
3737641 26 18265906924180914819
4280585 95 18045492024850272874
44062 13 18263926548867143231
46194498 28 17027955899601083199
57527585 21 16662365933227018965
70251023 43 18340192099023454931

> <PUBCHEM_SHAPE_MULTIPOLES>
482.83
9.21
4.11
1.55
0.04
0.36
-0.09
6.45
2.47
-0.34
-0.21
-0.41
-0.69
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.067

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$