34245865
  -OEChem-05102413003D

 50 53  0     0  0  0  0  0  0999 V2000
   -3.7959    0.8059    0.3027 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.4900    0.7878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    1.2693   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    0.6421    1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    0.9771   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    2.6685   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -3.7093   -1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.7848    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -3.0882    1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    1.9131   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    3.1006    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    2.5012   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    3.7063    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    3.8402   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -0.7284   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -1.4587   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.8010   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -2.6594   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -3.9007    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -3.5632   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -2.7071    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.2572    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.4440   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.9006   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.4099    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.2704    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.0844    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    2.3869   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    2.5576   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    0.9435   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.9625    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    3.7716    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.6314   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.7962   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    3.0712    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    4.6894    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    4.2022   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    4.5852   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.1487   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -3.3793   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -4.2344    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -4.7790   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -3.3526    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.9003    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.9798    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -1.6479   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.5510    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.8483    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    2.8134   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.8692   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  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 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34245865

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.5
10 0.36
11 0.36
15 -0.02
16 -0.15
17 -0.14
18 -0.15
19 0.24
2 -0.08
20 0.57
21 0.44
22 -0.14
23 0.08
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.56
3 -0.65
39 0.15
4 -0.65
40 0.15
45 0.37
46 0.15
47 0.15
48 0.15
5 -0.36
6 -0.36
7 -0.57
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 15 16 17 18 rings
5 5 6 23 25 28 rings
6 22 23 24 25 26 27 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
020A8CE900000003

> <PUBCHEM_MMFF94_ENERGY>
43.3485

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18119800563428342206
10670039 82 18336828722976167838
10871710 139 18339080522600098351
11211813 163 18263661687947547268
11513181 2 17842274770602130839
12038231 1 18338510949395272962
12156800 1 17112480726440745323
12422481 6 17474916885165595730
12539773 59 17845939657753519739
12553582 1 18266171919288671225
12788726 201 18341890822675259805
12978246 48 18266170630582165786
13122387 1 17330266174115993778
13773456 30 17829578714137053612
14114211 80 18199207194538935051
14117953 113 18264192626359633364
14251757 17 17700721487806042926
14251757 5 18265905841606400932
14289585 56 17458913630908962764
14840074 17 18114190773725728701
14931854 50 18120366811768545374
151778 21 18267029362111644713
15297060 5 18272099330665791240
161222 10 18044958984590087956
17921350 177 16958151878570124396
17977149 70 18339378387477602196
19930381 70 18194395585748146833
20764821 26 18339341011954747574
238 59 17830986084540217727
35225 105 17988638567104052117
4573279 73 17909808961626232045
463206 1 17545606012006015553
469060 322 15648183086524977267
5048184 11 18409729573116777067
6287921 2 17767123099446288703

> <PUBCHEM_SHAPE_MULTIPOLES>
544.62
8.19
5.98
1.5
2.06
1.08
-0.04
-2.88
1.34
-0.9
0.19
0.09
-0.05
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.853

> <PUBCHEM_SHAPE_VOLUME>
310.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$