36462
  -OEChem-09272321013D

 74 80  0     1  0  0  0  0  0999 V2000
   -1.6347   -0.5692    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    2.9435    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    0.7117   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766    0.8124   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    2.5005    2.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -2.1211    1.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683    2.1550   -2.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -0.5542    2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.0574   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -5.0440   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    2.1982    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.6454   -3.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546    1.9842   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    0.9151    0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0367    0.6999    1.6235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5963   -0.3560    0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1686   -0.2998    1.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3247   -1.5645    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.5553    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    2.1493    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    2.1235    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -0.5468    0.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2541    0.3075    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.7865    1.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5049    0.7154    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3957   -0.5974    0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4077    0.7836   -0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1353   -2.7367   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.7212    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    2.0826   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -3.8517   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -3.8445    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.1942   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.9782    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700    2.0381   -1.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3146    1.5431    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.7590   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -5.8077   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    1.4333   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2279    2.0663   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    3.5965    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    1.6773   -3.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.2001   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.3026    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -0.2320   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.6103    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    1.9597    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.7069   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.3564   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.1172    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    1.5453    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998   -1.4483    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -0.0461   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -2.7701   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.7386    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280    2.1220   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    2.9602   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.3086   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.0477    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970    2.8905   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -2.2349    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914   -0.4024    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -6.6825   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -6.1519   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0360    1.9830   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277    1.2244   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3575    2.9858   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    2.3716   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925    3.9810    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    3.7751    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.1258    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    1.7199   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.4479   -4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    2.6459   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
  6 24  1  0  0  0  0
  6 61  1  0  0  0  0
  7 30  1  0  0  0  0
  7 35  1  0  0  0  0
  8 26  1  0  0  0  0
  8 62  1  0  0  0  0
  9 31  1  0  0  0  0
  9 38  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  1  0  0  0  0
 11 36  1  0  0  0  0
 11 41  1  0  0  0  0
 12 37  1  0  0  0  0
 12 42  1  0  0  0  0
 13 39  1  0  0  0  0
 13 68  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 33 37  1  0  0  0  0
 33 58  1  0  0  0  0
 34 36  2  0  0  0  0
 34 59  1  0  0  0  0
 35 40  1  0  0  0  0
 35 60  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 40 65  1  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36462

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.36
11 -0.36
12 -0.36
13 -0.53
15 0.06
16 0.42
17 0.29
18 -0.14
19 -0.14
2 -0.43
20 0.28
21 0.66
22 0.56
23 -0.14
24 0.28
25 0.28
26 0.28
27 0.28
28 -0.15
29 -0.15
3 -0.56
30 0.28
31 0.08
32 0.08
33 -0.15
34 -0.15
35 0.56
36 0.08
37 0.08
38 0.56
39 0.08
4 -0.56
41 0.28
42 0.28
5 -0.57
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.68
61 0.4
62 0.4
68 0.45
7 -0.56
8 -0.68
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00008E6E00000001

> <PUBCHEM_MMFF94_ENERGY>
149.2365

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18335421257386364548
10675989 125 18267303136196071896
10985338 8 17967532393590443868
11135926 11 18342183228327914971
12202916 173 17632577163595270148
12422481 6 17603863403780631110
12440610 7 18261661637515445495
131258 43 17625272909915194550
13540713 5 17700137595333636241
13636023 51 17895470311242930883
13911987 19 18341059595873874657
14068700 675 17694775229664632038
14294032 229 18263647440670685134
14415360 78 18128806628785558257
14747281 78 18343022143390596645
14790565 3 18271534168999716544
15484559 13 18130779041013314926
19304144 158 18113333111595789653
19319366 153 18271515429888429942
21033648 29 18197763591353481056
22121540 332 18338221691949274965
22149856 69 18264227871678792721
23559900 14 18119809110518879843
24771750 20 17897459504504714613
25223398 141 18191582166904106395
27425 322 18200584929985249228
4403749 210 18195235848337998328
44802255 64 17827954959328174886
46194498 28 18044368327839205815
513532 50 16844994754476025792
5265222 85 18191314977115352836
57527358 35 16662069121596963000
6669772 16 18202567306816934574
6695519 79 18268732634620406043

> <PUBCHEM_SHAPE_MULTIPOLES>
788.04
16.47
5.61
2.47
23.81
10.02
-1.33
-17.38
-5.65
-5.7
-1.08
-0.98
-1.88
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1747.054

> <PUBCHEM_SHAPE_VOLUME>
418

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$