11016947
  -OEChem-08092309073D

 62 68  0     1  0  0  0  0  0999 V2000
    3.2580    3.2012    2.3225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -2.4137   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -2.8281   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -0.3095   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.5416   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.3800    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.3790    0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3301    0.2440   -1.6085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.7056    0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3892    0.7557   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.8654    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -0.5398   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    1.0316   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    2.0787    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.6000   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -0.0521   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.6751    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -1.3498   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.3214   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -1.4298    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243    0.1821   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.5338   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.2140   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -1.0236    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -1.1327    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626    1.4654   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.7682    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.9983    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.6319    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -0.7456    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    0.0739   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.2307   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6344    0.5147   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6979    0.5058    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    0.2205    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7514    0.7642   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9357    0.7580    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9684    1.0121   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0615    1.0095   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    2.6005   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.9568    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    1.1405   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.2008    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    2.5746    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -2.6101   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    3.1792   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002   -0.6094   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.1931   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.5040    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    3.5346   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    1.6311   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -2.2840   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -0.6936   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.0866    3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -0.6384    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.2941    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.1857   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110    0.1458    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6801    0.7663   -3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0225    0.7590    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8554    1.2097   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0188    1.2049    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 52  1  0  0  0  0
  3 17  2  0  0  0  0
  4 32  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  7 56  1  0  0  0  0
  8 31  1  0  0  0  0
  8 33  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 36 59  1  0  0  0  0
 37 39  1  0  0  0  0
 37 60  1  0  0  0  0
 38 39  2  0  0  0  0
 38 61  1  0  0  0  0
 39 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11016947

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.29
10 -0.14
11 0.3
12 0.12
14 0.29
15 -0.15
17 0.71
18 0.08
19 -0.15
2 -0.53
20 -0.24
21 -0.15
22 -0.15
23 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.12
3 -0.57
30 -0.15
31 -0.24
32 0.71
33 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
49 0.27
5 -0.48
50 0.15
51 0.15
52 0.45
53 0.15
54 0.15
55 0.15
56 0.37
57 0.27
58 0.15
59 0.15
6 0.03
60 0.15
61 0.15
62 0.15
7 -0.55
8 0.03
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
30

> <PUBCHEM_CONFORMER_ID>
00A81AF300000001

> <PUBCHEM_MMFF94_ENERGY>
120.8099

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.421

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15647052656081452963
10533779 47 13479403929608992896
10625338 86 17240759584323014837
11061554 47 17458341927638222749
11408170 108 10375878480792890429
11409948 35 17386563545646776642
11409948 41 17702952422880191998
11456790 92 12179850468802696431
11534866 41 10592051262901828260
11607047 141 16733252475521845152
11607047 74 14117219738120658370
12013929 94 18336267930088534579
12098696 120 17748827418969971333
12522641 33 18343022177328472495
12559415 43 17458056076137524693
12664476 115 18334572438815952301
13617811 41 15267344024462693819
14040221 8 17489874804579047113
14294032 229 15911945841513794867
14344974 52 18333733542268157831
150020 25 18410574007475867331
15247644 1 12247681573855021069
15347590 135 12973594534689236389
15392192 104 15213020445169511137
15530121 191 18333723621042261669
1577012 14 17274559658704118298
16087824 20 18261677056643503388
1754911 235 18343580751105078189
18335252 114 18273215300834929704
19301679 30 8430330038701582346
19302320 297 16515687766287592652
19315958 150 17022903436953826946
20105231 36 16128084651718174575
20156587 128 17632024048077505501
2026 5 12103303581019943652
21033648 29 17968373571962493530
212700 22 12247668376000392173
21362857 166 15123524588283909444
21792934 111 18408600371830790416
21792965 169 16845299388465088073
22149856 69 14707208829968570440
23528521 120 18260823797043959391
23569917 315 11383022302169625156
24771293 8 16877939456514685871
306946 40 18040435503173702196
3178227 256 11097853021943335044
3991529 128 16008754601976145685
44280117 145 18115595997432573003
4760202 170 18342457084444897704
58083652 198 18341906182380416898
58902169 19 17704067421463217421
5937810 71 18263079921858952837
59521099 67 17060614508480900496
6691757 9 14851882621248422947
9663363 56 18409729535923892346
9962374 69 9006766567146084113

> <PUBCHEM_SHAPE_MULTIPOLES>
766.94
40.14
2.37
1.9
65.98
0.65
-0.92
19.84
22.57
-6.22
-0.58
1.71
0.26
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1739.318

> <PUBCHEM_SHAPE_VOLUME>
403.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
