15732 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 43 44 8 8 7 7 6 6 6 6 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 2 3 3 4 4 5 5 5 6 6 6 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 7 13 8 14 7 17 8 18 7 9 11 8 10 12 10 29 30 12 31 32 15 17 16 18 19 21 20 22 33 34 23 35 24 36 25 37 26 38 27 39 28 40 27 41 28 42 43 44 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 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 43 44 3.4109 -3.4151 3.6655 -3.6721 1.3951 -1.4006 2.8376 -2.8373 0.6982 -0.6967 0.697 -0.6979 4.745 -4.7431 5.6273 -5.6304 4.8949 -4.9009 7.0148 -7.0119 5.1123 -5.1079 7.8746 -7.8706 5.9723 -5.9667 7.3535 -7.348 1.2059 -1.203 1.219 -1.2205 5.8062 -5.8124 7.4502 -7.447 4.0421 -4.0377 8.95 -8.9462 5.5671 -5.5603 8.023 -8.0166 0.191 0.1872 2.4383 2.4341 1.4221 1.4205 1.4228 1.4195 0.2137 0.2129 2.6298 2.6289 0.4661 0.4687 -0.6623 -0.6687 1.8307 1.8251 -0.4748 -0.4747 -1.9642 -1.962 -1.5731 -1.574 -3.0624 -3.0612 -2.8667 -2.8671 -0.7476 -0.7492 3.5836 3.5826 2.4107 2.4044 0.5216 0.5214 -2.1566 -2.1524 -1.4212 -1.4233 -4.0701 -4.0685 -3.7219 -3.7229 -0.0019 0.0013 -0.0002 0.0009 -0.0012 -0.0001 -0.0015 0.001 -0.0015 -0.001 -0.0003 0.0002 -0.0008 0.0013 0.0003 0.0001 0 0.0013 0.0029 -0.0013 -0.0019 0.0012 0.003 -0.0014 -0.0017 0.001 0.0007 -0.0003 -0.0022 -0.0012 0 0.001 0.0012 0.0011 0.0046 -0.0021 -0.0041 0.0025 0.0049 -0.0024 -0.0035 0.0019 0.0008 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003D7400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.9496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 8430316835655135655 10622 236 17340109458477419919 10669705 251 18059018276966992734 11135609 99 18413388748436826606 11409948 8 18271792533933547426 11497681 19 18334859428947376596 11524674 6 16702025322737609287 117089 54 18410863152473462298 11756154 67 18410295770767243974 11963148 33 18267298918491623983 11991303 11 14779557815244752563 12013929 94 18413110576732765902 12166972 35 18187087277513039228 125118 31 9943518618703330250 12522641 68 11025809690938936432 12539765 74 12035990375782297497 12645989 146 18335144193415303077 12895837 130 8358252640748352713 13073987 5 18272368689408534104 13248334 5 17978510064001755897 13383668 362 18270385210104161872 1361 4 18338236093042689423 13685833 64 18411981343514648200 13782708 43 18410573985151756460 13911987 19 13623529048234526121 13989917 61 18341615863739892262 14178184 131 18131063879160843991 14211702 104 18342464724600399502 14251757 52 9871751282385815118 14556957 393 14923947795307484135 14931854 50 17894900863663263579 15082195 135 17750809924698669004 15152005 290 18266176142656241517 15152005 304 18265909119179157283 15183329 4 18040151816378589850 15198563 99 16805589366650598069 15347591 1 18411136935106074221 15352257 5 18410857659151872067 16994733 274 10663815269780153046 18335252 98 18338516443270757624 19841028 212 18409446982071322066 20028762 73 18412545392890663082 20165401 70 18342173427308068983 2026 5 18409728426440630859 20721686 56 18335703897080804699 20982279 24 17750248049194213787 21130935 74 18342739619702959192 21197605 99 18342176661988232854 21267235 1 18410577287981594081 21424621 283 10952052255802078693 21585483 132 18338780321529800855 21682296 61 18409454669645848737 23522609 53 18122661372156459136 23559900 14 18408318874646663272 23569943 247 18191304879710680482 23576562 1 13840847598705493303 25025965 108 18130493211589307903 3004659 81 18114180822502716440 3383291 50 18335136513903528307 3504750 166 18341897381781819929 4046055 25 18187647981383525668 406291 66 18410853265426903427 439807 62 18411420618000819303 4461854 278 17632576059483422598 44802255 64 12829498038786138457 44880568 143 17167855366136923733 465052 167 18272653437714190180 504843 32 12252192878806779441 5104073 3 17988926669099704657 5718773 13 18410573985151587554 5937810 71 12252179637343094487 6201320 221 16879880020985606690 636775 8 18341902849306635406 6691757 9 15841254996100106756 9831232 110 18339082584469133494 9896288 288 17844816884593697817 9962374 69 18409161147908228472 999808 66 18114472249198240283 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 554.53 25.44 3.84 0.6 0.07 1.29 0 25.61 -0.01 0.01 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1257.63 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 0.09 15 0.05 16 0.05 17 0.08 18 0.08 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.05 6 0.05 7 0.43 8 0.43 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 5 1 3 7 13 17 rings 5 2 4 8 14 18 rings 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings 6 5 6 9 10 11 12 rings 28 0 0 0 0 0 0 0 1 1