146152981
  -OEChem-06142410173D

 52 55  0     1  0  0  0  0  0999 V2000
    3.0852   -0.8907   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.8686   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -1.6551   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -1.0673   -0.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.8716    1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -0.4219    1.5665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -1.8502    1.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823   -1.7494    1.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.2074   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.5778    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -0.3332   -2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    1.4471   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -0.5721    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.4655   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    1.9820   -0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6151    0.8191    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.4864    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.2363   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -0.8269    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -0.8732    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -1.1109   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435   -1.2837    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    0.5984    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    1.1029    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -0.7798    2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550    2.4950    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    3.6328    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.4462   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.8594    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7084   -2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.4810   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    2.2552   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.1645   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -1.4162    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -0.2368    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.7667   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -2.3477   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    2.5439    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.1825    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -1.4837    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -0.4987   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -2.1534   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -2.3492    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.2312    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    0.7150    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    3.5849   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3752    0.4686    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179    1.0294   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -0.4796    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -1.8597    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -0.2544    3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333    4.6421    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  3  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152981

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
13 0.3
14 0.3
15 0.46
16 0.11
17 0.06
18 0.57
19 0.23
2 -0.68
20 0.06
21 0.09
22 -0.3
23 0.09
24 0.2
25 0.26
26 -0.2
27 -0.18
3 -0.57
4 -0.66
43 0.15
46 0.4
5 -0.71
52 0.18
6 0.31
7 -0.21
8 -0.21
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 5 acceptor
5 5 6 16 17 22 rings
6 1 9 12 15 16 17 rings
6 4 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E1500000001

> <PUBCHEM_MMFF94_ENERGY>
50.3979

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272372018039232843
10319926 262 18187938257143214471
10554248 39 16701742648626031957
10674148 151 18128267877891231588
10693767 8 9078577944507269488
10883706 89 18263923241731847338
11089746 13 14476969969129159350
11545043 162 16370988716294821942
11796584 16 9078571252456936077
11828042 291 13254534028781473288
12107183 9 18259698986713994714
12403259 118 18410299129526426567
12422481 6 18413108350932268445
12596602 18 18114464551936058465
12616971 3 18339916121498894654
12778500 126 18187363186274969976
13073987 5 18114751546151388121
13167372 99 18408323285060760609
13673619 4 16370997487182529358
13685833 64 16950553394803934554
13690498 29 13262669318623515623
13782708 43 16009018510489350666
13785724 45 18120374259817543818
14347424 109 18186796998422641848
14528608 73 12391518589514373426
14950920 106 18040717021611671659
15142383 8 18409161087230294040
15188451 53 17532093968174531019
15238133 3 18335430066353771677
15324884 4 14474999816771099260
15348495 7 17895194445503519347
15350500 185 17631999859354886305
15475509 35 16226588751182363064
15475509 84 18408595955903660388
18222031 100 13767918061523252718
18927931 339 13551464883244872907
193927 3 13912319109832218215
20028762 73 16081649001456451923
20281389 69 17846782927210926563
20511986 3 17203316806386515918
20715895 44 18060138704483566965
21033648 29 18272382936679523143
21130935 74 17531246200941879923
21150785 3 11671776087564931979
21196832 93 10159394545388963045
21792964 463 17823438139217357204
21859007 373 18198908007043275445
22122407 14 18336274551809695161
2303208 19 16298374778047621346
23081809 10 17676776456588453823
23522609 53 17096677377179439479
23569943 247 16081630193889017609
249057 25 18127957801370964550
2748736 6 18060139808802086009
2767999 5 17060340738369185659
2838139 119 18272364266340902413
312425 54 17458065984399573001
3459 39 17418087724133425595
3663271 9 18040720319935467817
4144715 1 18263097624985730955
44249763 50 17632571657130672813
465052 167 17458336456187607298
474113 269 13768795481806040097
5104073 3 17967256429214333905
53917941 68 16845564340613200455
8863177 126 16733256937391913714
9555976 147 18187657916327650363
960060 61 10087653584686866070
9980921 177 18117847603486485147
999808 66 14129060292323444947

> <PUBCHEM_SHAPE_MULTIPOLES>
513.13
20.39
2.68
1.96
16.23
2.31
0.12
10.17
-12.72
4.2
0.12
-2.02
-0.85
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.565

> <PUBCHEM_SHAPE_VOLUME>
286.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
