146152977
  -OEChem-06142410173D

 46 48  0     0  0  0  0  0  0999 V2000
    4.3356    1.1415    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    3.1174    0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -2.4587   -2.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -3.2628   -1.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    2.5929    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    1.6684   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9927   -1.7159   -0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -2.3261   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -1.1842    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -2.8357   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.1559   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -3.7667    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    1.3287    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    2.8637   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    3.7666    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -4.2307    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    2.7559   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.6382    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.9381   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.1677   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -4.6124    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.0582   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.6459    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -0.8059   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.8981    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -0.3278   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.0938   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -1.1528    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -1.3368    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -3.3732   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -1.9962   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.1286   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.3166   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -3.2536    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -4.6310    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    2.1654   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    3.8668   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    4.4526    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    4.2625    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    3.5024    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    4.5954    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -4.9504    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4513   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.5958    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.7600   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    1.2837    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 17  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
 15 40  1  0  0  0  0
 16 21  3  0  0  0  0
 17 18  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152977

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.09
11 0.06
12 0.2
13 0.57
14 0.48
15 0.3
16 -0.2
17 0.05
18 -0.01
19 0.43
2 -0.28
20 0.05
21 -0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.07
27 0.48
3 -0.21
4 -0.21
41 0.15
42 0.18
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.66
6 -0.57
7 -0.56
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 21 hydrophobe
1 7 acceptor
5 2 6 17 18 19 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61E1100000001

> <PUBCHEM_MMFF94_ENERGY>
41.8943

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18335986466577369010
10864689 126 18334860459808586191
10928967 22 17761511195981812850
114674 6 18409448051338602978
12107183 9 17984999093971031049
13150687 139 17899438630019868436
13533116 47 18343304807946134669
1361 2 18336546118296386411
13692114 37 17692519431663363451
14725015 67 18262226738245052234
14863182 85 18337673135037696404
15003188 105 18261671485094824458
15483637 11 17687463881335788475
161222 619 18193290799737566475
16992610 120 17978514462818738292
17492 89 18342459192687673549
17859628 70 18343585148819702028
1813 80 17894916213291109637
1979834 28 18271800272156410584
19930381 70 18335699382547268043
20028762 73 18341608261108817830
20764821 26 18261966235557010562
20775438 99 18268987751245982447
20775530 9 18053661382921500508
21197605 99 18124032587963002903
21304304 249 18334002918163532554
23559900 14 18197490736281284708
3117164 225 17985278369729443681
3882209 13 17251977725484195859
463206 1 18268705198442651687
5309563 4 18339643321907547071
6609424 69 17181127794128943058
6823239 73 17985265171510382470
7097593 13 18199752436364014872
86090 222 18041289850095772427
9980921 221 9972530861296063591

> <PUBCHEM_SHAPE_MULTIPOLES>
519
11.28
6.69
1.24
16.01
4.05
-0.05
2.78
-0.73
-5.93
2.16
-0.97
0.91
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.288

> <PUBCHEM_SHAPE_VOLUME>
291.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
