60193457
  -OEChem-05102418103D

 49 52  0     1  0  0  0  0  0999 V2000
   -4.3466    0.0222    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -0.0658    3.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.7867    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.1530    0.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.0341   -2.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.6820    1.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3286   -0.3077    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3820    0.6367   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.0968   -0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3122    2.0986   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    1.4967   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    0.1377    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.3191    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.1051    2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.1712   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -0.9028   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -2.6752    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -1.8427   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    0.5004   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -3.6152   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -3.1989   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    1.2986    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.0512   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.6476    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    2.4002   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    3.1985   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    1.6845    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -1.7419    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.6722    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -0.0590   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.8929   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    2.3749   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.7601   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.7755    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    1.3699   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -0.2451    3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.1789    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -3.0531    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    0.4486    4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.5366   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -4.6719    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -3.9309   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    0.4443   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.3311    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    2.8293   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    4.2489   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    1.1101    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    2.4874    2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    2.0641    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193457

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
37
4
33
14
28
16
10
8
12
22
26
40
30
36
32
19
3
39
31
23
7
34
9
17
38
35
21
15
29
5
27
18
20
11
25
1
24
6
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.2
11 -0.2
12 0.63
13 -0.11
14 0.28
15 0.38
17 -0.15
18 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.15
39 0.4
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
6 0.22
7 0.11
8 -0.1
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 9 rings
6 13 16 17 18 20 21 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03967AB100000002

> <PUBCHEM_MMFF94_ENERGY>
89.3309

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17399291680573460676
11578080 2 17336714866180504962
11582403 64 16843578695680673376
11640471 11 18130790096084580678
12160290 23 17552653851612555618
12166972 35 17773306830118904431
12173636 292 17975985576127683935
12403259 327 16660641882025682432
12633257 1 16588295124729673680
13134695 92 18120093888056078310
133893 2 18124626135088620754
13583140 156 18335432214455046167
13965767 371 18042111228110217340
14468879 13 17969797447730693929
14856354 85 15431441866265313220
17492 54 14906759306503961192
1813 80 17769947779051937334
19765921 60 18130223886246025082
21033648 29 17023749984167619437
21304303 282 17627481046721160830
21475661 188 17749663000879374709
22149856 69 18339938086715981883
22907989 373 17327174858841588990
23559900 14 18261117309854255043
238 59 18337692852799515594
350125 39 17977129034557658094
469060 322 17834686267933929635
474 4 18410289246173798886
495365 180 18409729538920698955
7471813 234 17773591603266280666
7808743 9 17614017595511651692
9981440 41 18190462864225467896

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
8.29
3.64
2.47
10.57
0.89
1.55
-5.32
-0.2
-4.16
-1.5
-0.33
-0.53
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.046

> <PUBCHEM_SHAPE_VOLUME>
288.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$