439479
-OEChem-03232314333D
77 80 0 1 0 0 0 0 0999 V2000
0.3281 0.3768 1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 1.1391 -2.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 3.6879 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 3.4105 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 -1.5112 0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2727 -0.7404 -0.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8012 -0.8973 -0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3848 -0.3670 0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9565 -0.4997 0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8833 -1.2004 -0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1232 -0.9554 1.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6649 -0.9910 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5768 0.2472 -0.8098 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5209 -1.1750 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -0.2011 -2.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9567 -1.3640 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -0.2216 -2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 0.0922 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 -3.0415 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 -2.0250 0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5093 1.7834 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -1.9882 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 1.6069 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1145 2.2813 0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3451 -1.6294 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7619 -1.8594 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 -0.1620 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1226 0.1575 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 1.6044 0.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9659 1.8709 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 2.5715 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 0.3301 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -1.9617 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 0.7022 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 -0.1367 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -1.5531 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -0.4532 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 -2.0301 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 -0.0021 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -0.4234 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 -2.1139 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 -0.7088 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 -2.3530 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 -0.6173 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 0.4012 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -1.2443 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6363 -0.1652 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -0.3709 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -3.5137 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 -3.2861 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -3.5488 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 -3.0901 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 2.1644 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 2.2539 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4889 -2.0690 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -2.5340 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 -2.5220 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 1.9182 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 1.9473 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1940 2.0891 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 0.6524 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 -1.8500 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0739 -2.2670 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 1.4812 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.5155 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -2.1714 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 -0.8249 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 0.0606 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 0.4982 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 3.9751 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 -0.0310 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8265 -0.5257 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 1.7963 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2484 2.9092 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6632 1.2178 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0959 1.7026 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 2.4868 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 61 1 0 0 0 0
2 15 1 0 0 0 0
2 64 1 0 0 0 0
3 24 1 0 0 0 0
3 70 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439479
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
8
3
7
11
10
12
14
5
9
15
1
6
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
11 0.28
15 0.28
2 -0.68
24 0.28
29 0.06
3 -0.68
31 0.45
4 -0.57
61 0.4
64 0.4
70 0.4
77 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
5 20 25 27 28 29 hydrophobe
5 5 6 10 14 16 rings
6 5 6 7 8 11 12 rings
6 7 8 9 13 15 17 rings
6 9 13 18 21 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0006B4B700000002
> <PUBCHEM_MMFF94_ENERGY>
107.6964
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.168
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16443066127839062214
10319926 262 15357966816796755394
10369192 42 18272939357480944294
11135609 201 18413111666915903291
11578080 2 18187656820546636922
12422481 6 18408043987769996204
12788726 201 17489596623678631520
13383661 66 11454158568906564077
13690498 29 16414338147583288375
13782708 43 10303810969632770960
14790565 3 18412546505033413600
14856354 85 17488741323659476863
15183329 4 15051739690071635478
15475509 35 11242269466834961276
15575132 122 17917994971000419720
15840311 113 18337959965564013253
17349148 13 12108368996549475003
19958102 18 14405191655772112244
21033648 29 16805880702154677429
21223535 225 18202281421014760560
21298829 104 18342455976701901624
21756936 100 18271805769862268302
22122407 14 18410580608635068136
22393880 68 15482373309788131631
23559900 14 18126291843787400318
23569914 152 11669284426523367641
23569914 2 17832940032863279480
2748736 6 18410848902547070696
2838139 119 18343020034387275712
392239 28 17530682113027651660
4058900 60 17988369178292452142
4173938 77 18198346358856159720
4258327 124 18202561753519289853
474113 269 13118280421430216929
5104073 3 16299220208031411744
56638632 10 18188770677492223804
57724786 102 18339359661256894590
633830 44 18270397187666039926
6608658 132 17203337675985964232
> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
15.82
3.17
2.08
22.16
2.11
-0.48
14.59
1.48
1.28
0.6
-1.99
-0.3
-1.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.735
> <PUBCHEM_SHAPE_VOLUME>
347.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$