11103
  -OEChem-08092309053D

 82 86  0     1  0  0  0  0  0999 V2000
    5.1331   -3.8907    2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    4.9356   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    2.9573    3.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2951   -2.8643    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268    3.1274    0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652   -2.3855   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    1.2398   -0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -1.7998   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.3863   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.4887   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.7417    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.1367   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -1.5725    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.8600   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    2.1142   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    2.5909   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -3.6774    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -3.0679   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.3511   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -2.9800    1.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8662    4.5886   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3915    2.5777   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -2.3376   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.6590   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    3.4994   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    3.3059   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -2.8230   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -3.3204   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    1.2538   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -1.2054   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -3.5557   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    2.8064    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    0.1020   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -2.3020   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    2.1645   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -5.0614    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -3.5423    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    4.9485   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    4.9685    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -4.7335   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    2.7644    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084   -2.6283   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    2.9595    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663   -2.6173   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -0.4271    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    0.6135    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -1.1432   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -2.0375    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    5.2052   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    4.3795   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -4.6168   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    3.7898   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    2.1020   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    0.0892   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -1.3316   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -3.0222   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    1.3882   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    3.1064   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    2.0071    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -5.5732    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -5.0619    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -5.6660    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -3.6739    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -4.5284    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -2.8801   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    6.0176   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    4.7182   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4158   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    5.4710   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    5.3359    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    5.2678    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -4.9204   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -4.9776   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -5.4254   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    3.5559    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    1.7952    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -1.8929    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730   -3.6247    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -3.9413    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    5.8900   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973    3.0975    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2385   -2.8413    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 79  1  0  0  0  0
  2 21  1  0  0  0  0
  2 80  1  0  0  0  0
  3 43  1  0  0  0  0
  3 81  1  0  0  0  0
  4 44  1  0  0  0  0
  4 82  1  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 46  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 31  1  0  0  0  0
 19 45  1  0  0  0  0
 20 37  1  0  0  0  0
 20 48  1  0  0  0  0
 21 38  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
 22 32  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 40  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 41  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 42  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 43  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 44  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11103

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
10
28
24
9
19
14
25
21
20
18
16
4
26
6
22
12
15
7
3
17
23
11
1
13
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.68
10 -0.62
11 -0.18
12 -0.14
13 -0.2
14 0.1
15 -0.14
16 0.1
17 -0.18
18 -0.2
19 -0.11
2 -0.68
20 0.46
21 0.42
22 -0.14
23 -0.12
24 0.42
25 -0.12
26 -0.14
27 0.17
28 -0.14
29 0.17
3 -0.65
30 0.42
31 -0.11
32 0.14
33 -0.14
34 0.14
35 0.14
36 0.18
39 0.14
4 -0.65
40 0.14
41 0.06
42 0.06
43 0.66
44 0.66
45 0.15
46 0.4
47 0.27
5 -0.57
50 0.15
51 0.15
54 0.15
6 -0.57
7 -0.6
79 0.4
8 0.03
80 0.4
81 0.5
82 0.5
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 1 donor
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
3 3 5 43 anion
3 4 6 44 anion
5 10 23 27 28 30 rings
5 7 12 14 15 16 rings
5 8 11 13 17 18 rings
5 9 22 24 25 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00002B5F00000002

> <PUBCHEM_MMFF94_ENERGY>
104.9311

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18341323487386793031
10675989 125 18120930874762047908
11135926 11 17975677695982129494
11445158 3 18117566123772293477
12440605 4 18341061778750879243
12677640 9 18197208157714133565
12788726 201 17984433094421764205
13111901 25 18411420579119507522
13560911 43 18261944211550318122
14394314 77 17907577282789543149
14395042 24 18341608167415966819
14725015 67 16752118238890981294
15320467 1 18193833967250190828
15351339 4 17688856953851385518
15400415 2 17399228041927543941
15406563 185 17557723630708249169
15927050 60 18341341066650758716
16628084 112 18408595986015086071
17627616 140 18263072387921306494
18738133 686 18266153111706043162
19319366 153 18047746285415877598
19611394 137 17828785957604963931
21133410 58 17758664565205731557
21796203 349 17904517054852228704
22113638 7 18050278177290016308
22223350 30 18129648713169198873
22311459 1 18051129491248081341
437795 96 16752123113309415092
4461854 278 18055636114205562254
58083652 198 18336538392252282751
6036956 94 17831306360320831869

> <PUBCHEM_SHAPE_MULTIPOLES>
850.36
15.55
9.74
1.55
12.48
2.05
-0.78
-2.01
-4.44
-4.62
0.02
1.12
0
-8.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1853.708

> <PUBCHEM_SHAPE_VOLUME>
467

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
