146152985
  -OEChem-06142410173D

 48 51  0     0  0  0  0  0  0999 V2000
   -3.7220   -0.7354    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    2.3285   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.9567    0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.8888    1.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    1.3110    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -1.2281    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.3478   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.1897    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -2.4592    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.0650   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    0.8085   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.0964    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.5074    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -3.0893    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.9164   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    1.4408    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.8243    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    1.4536    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.9253    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.3926    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -0.2657   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -1.5641   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -2.6235   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -2.6788   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.7786   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -2.2688    2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -3.0227    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -1.1093   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.1532   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.0409   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.7443   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    0.3246    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.4416    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.3241   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    1.9175    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -2.8688    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -4.1651    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427    1.9155   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.5697   -3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -0.2530    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.9877    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    2.5428    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.2964   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -1.0971    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.8404    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.4419   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    0.1447   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -3.5634   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  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 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  3  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152985

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
12 0.3
13 0.3
16 0.57
17 0.06
18 0.09
19 0.23
2 -0.57
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.66
4 -0.21
48 0.18
5 -0.21
6 0.26
7 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
4 6 8 9 14 rings
4 7 10 11 15 rings
6 1 3 6 7 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E1900000001

> <PUBCHEM_MMFF94_ENERGY>
47.6519

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341336578905579246
105312 117 17677314057644595511
11370993 144 18060153045500519432
12107183 9 16915396385355750744
12596602 18 14548730721272002074
13402501 40 18341906143082541894
13533116 47 17561078116272349620
13544592 145 18412266112319863808
13583140 156 16915939763248653576
15163728 17 17097482095458874461
15188451 53 15051439471372387780
15342168 16 13840269169362473984
15361156 5 18130520626064279868
15375358 24 18338784710742874832
15880784 105 16917063378164147228
17857418 61 17203604866054142724
17870717 6 18260556601535898957
17913733 40 17417241182823420144
19315092 285 15984523581961141766
19433438 15 16008738117912898704
20645477 70 18131344216102225348
20681651 13 16486408927160322754
21033650 10 17313111830318513164
21069387 34 18060135461688358573
21307412 95 18339091384314037870
21315764 371 16270788121617137812
21344244 181 18343292691812400735
21781051 124 17604160302554776371
22182313 1 18338518650509291130
22849339 104 17968103048688612131
23559900 14 18408602578700591120
2838139 119 15721046464257513261
314194 84 17703801271821180462
3298306 158 18114166507028572139
3729539 64 18117275844176077975
4015057 19 18059281171192208121
404807 14 16051281315009828735
4175511 318 17458611329371932641
4259306 186 18201444640830094172
44062 13 17968093170105374579
508706 21 18266187140911289590
543368 44 14707504619374582734
559249 180 17532065298444384768
9709674 26 18343864428962388984

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
11.72
2.9
2.2
13.16
1.98
0.79
1.84
6.54
0.35
-0.61
0.21
0.47
4.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.805

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
