663844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 5 10 15 9 12 31 17 24 25 14 25 26 8 9 15 10 14 18 11 13 20 16 27 28 15 21 19 17 29 30 32 33 19 34 35 22 36 23 37 23 38 39 26 40 41 42 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.493 -0.0042 -1.2657 -5.248 3.987 -7.4103 1.1088 2.3207 0.0768 3.4616 3.5824 -2.353 2.3639 2.6477 1.057 -3.6735 -3.9785 0.3268 1.6148 4.7873 2.3725 4.7842 3.5865 -5.4136 -6.4591 -6.7652 -2.2238 -2.4243 -3.6486 -4.4838 -1.4208 -3.2113 -4.0437 -0.4933 1.765 5.7278 1.4563 5.72 3.6017 -4.5977 -6.5985 -7.3065 1.3267 -1.5145 1.073 -0.3943 2.6445 -0.8081 0.5489 1.1755 1.4915 0.4618 -0.9723 1.992 -1.6844 2.5485 -0.9276 1.2498 0.3034 2.9096 3.4994 -1.661 -3.0774 -3.0558 -3.7583 -1.5871 0.0429 -1.8267 2.6621 2.6027 0.6796 1.9822 0.0841 -0.4697 0.854 3.6232 4.5685 -1.1339 -3.6451 -3.6013 -4.8439 -2.1475 0.976 -2.6805 0.2964 -0.3588 -0.3934 0.317 0.2937 0.4304 -0.1351 0.0345 -0.216 0.1378 0.09 -0.4828 -0.0843 0.1322 -0.2055 -0.6647 0.4984 -0.1253 0.0518 0.2021 -0.1433 0.1414 -0.03 -0.3068 0.7452 -0.2251 -1.3412 0.4255 -1.6026 -0.7678 -0.5522 0.6153 1.4442 -0.1921 0.1153 0.3355 -0.2756 0.2279 -0.0752 -0.7417 1.274 -0.6059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A212400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.02 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266741273524036570 10622 236 17843944066141616687 114674 6 18187365432579912675 11963148 33 18262794197920019587 12107183 9 18126296238356109161 12293681 25 17896058640067895227 12403259 226 18263640675976011084 12596602 18 17418099866480647425 12623949 98 18340776969924959687 13009979 54 17773882995443959696 13140716 1 18053375784776698936 13383665 225 17822022986374598725 13533116 47 18341333366206647281 1361 2 18410293644268114355 13782708 43 17749666294897601235 13785724 45 18056210072107078383 13911852 28 18338233752559553399 13955234 65 18270675484456590072 13989917 61 18264775531475605131 14565420 104 17915168242654356680 14790565 3 17615978046086651316 15250474 111 18058720446817875343 15320467 1 17545884188791377227 15361156 5 17968957292293868877 15927050 60 18125721442534439734 17492 89 18339077073350605489 19319366 153 18055631978125877573 20028762 73 18272088275426090471 21033650 10 16226324782271298293 21049683 271 18335709321692623244 21197605 99 18194686088672747875 21267235 1 18340491075933354990 221490 88 18337668594913963756 22393880 68 17823126840260814629 2260408 40 17059500604058992334 23522609 53 18049196369333883381 23559900 14 18265040350072892641 24893989 43 17772475844036564815 3421961 26 18411418392928354113 3882209 13 17035811489132971883 4073 2 18188778387316800499 46194498 28 17603586369594785797 465052 167 18271246023833085390 5104073 3 18201153248389425121 5309563 4 18338798901177352204 59755656 215 18337114569654468820 7970288 3 18049720720115392162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.41 15.07 4.39 0.7 32.04 0.14 0 10.55 2.11 -5.76 -0.12 0.32 -0.02 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 29 11 25 20 9 17 27 23 22 3 12 21 1 13 5 30 16 18 28 14 19 15 10 31 35 7 8 24 36 26 6 34 33 4 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.02 10 0.09 11 0.05 12 0.37 13 0.09 14 0.29 15 0.4 17 0.26 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.3 25 0.04 26 0.08 3 -0.87 31 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 5 -0.41 6 -0.57 7 0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 3 4 6 25 cation 5 1 5 8 10 14 rings 5 4 6 24 25 26 rings 6 11 13 20 21 22 23 rings 6 7 8 10 11 13 15 rings 6 7 8 9 14 18 19 rings 26 0 0 0 0 0 0 0 1 3