16395151 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 24 24 24 25 25 26 27 27 28 28 7 50 27 29 26 59 6 60 29 23 8 9 13 11 12 18 10 17 30 14 15 31 16 22 32 15 33 34 16 35 36 19 21 23 37 38 39 40 20 41 42 43 44 45 20 25 46 47 24 48 49 27 28 51 26 52 53 26 54 55 56 57 29 58 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 13 3 1 8 7 11 12 18 1 1 9 7 10 17 30 3 1 10 9 14 15 31 3 1 11 8 16 22 32 3 1 14 10 21 19 23 2 1 26 3 24 25 55 3 1 6 -1 4 23 14 51 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -1.1279 -6.1196 6.3695 4.0481 -6.2199 4.0486 -0.8416 -1.8237 0.6534 1.0305 -3.1583 -1.3916 -1.2578 2.5409 0.066 -2.7569 1.6006 -1.9618 3.4371 3.0613 2.871 -4.2668 2.8548 4.3643 4.4974 4.9488 -5.253 -4.5148 -5.6988 0.8263 0.8786 -3.5331 -1.5234 -2.0257 -0.7231 -1.0772 0.1843 0.281 -3.3312 -2.923 1.3731 1.464 -2.4277 -2.5737 -0.9876 3.2355 3.6922 2.3576 2.505 -0.7119 2.0448 4.9223 4.5151 5.0745 4.6663 -4.805 -5.8419 -3.9833 6.6293 4.9773 -2.9511 1.0543 1.1359 0.6462 2.6288 0.713 -1.664 -0.626 -1.3399 0.1297 -1.0264 0.8179 -1.7133 0.4649 1.1114 -1.3831 -2.3133 -0.7601 -0.6113 -2.0418 1.8798 -0.0266 0.4649 2.1049 -0.3319 1.0563 -0.0449 0.9642 1.6615 -1.4967 0.2522 -1.9575 1.0125 1.546 -0.9707 -2.6943 1.0892 2.1389 -2.2509 -0.5901 -3.3492 -2.2332 -1.7092 0.045 -0.7152 -2.2512 -2.7431 2.0334 2.6584 -3.6346 0.2306 2.1422 3.0985 -1.1465 1.2698 0.1226 -0.9667 1.2554 2.0354 0.8454 -0.491 -0.7171 1.5318 -3.3996 0.9583 -2.0041 0.0813 -0.5343 -0.1784 0.1632 0.16 -0.179 1.565 -0.1003 -0.5284 1.5994 0.552 -2.0644 0.4995 0.2071 0.4546 0.0826 -1.5815 0.6773 1.28 1.617 -1.0167 0.935 0.4306 -1.2525 1.2459 -0.2909 0.8924 -0.7003 2.1657 2.0181 -1.6158 -0.2153 1.9459 2.334 0.278 1.6376 -2.3507 -2.4832 -2.5617 -0.8555 0.7666 1.4133 -0.2264 0.0596 -2.2923 -0.2636 1.12 1.7115 2.6544 -1.9985 -1.0298 1.8237 1.7951 -3.6048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA2B8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.4814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.093 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13769644376921096430 10906281 52 18260835920897975824 11069576 57 13829589591822148596 11089746 13 18201431488996889233 11763715 3 8790325628454769363 12120059 20 9942648917178875549 12236239 1 17988914553524073391 12403259 118 18114464568984344323 12422481 6 17385716972324660645 12616971 3 16587739867115011180 12633257 1 16950278541838560778 12788726 201 18335997367241718557 13140716 1 18116146864840461544 13224815 77 18041841839218508110 13583140 156 17988358295034968491 13726171 33 17534656933599006300 14347332 77 9655312435559097672 14790565 3 18413385432453100417 14950920 106 14996284721434147245 15142383 8 15719657789134058220 15238133 3 18333455343729047240 15840311 113 18198908016276988993 1601671 61 18041009456928372805 17134984 74 12103262903527010357 17980427 23 17969771072842775612 18222031 100 9151172047729618277 20511986 3 17988061344995229889 20715895 44 18342172233153770801 20775438 99 8789442557498500769 21033648 144 18335691720731709503 21033648 29 18342471356324978785 21304253 335 18409729551684132263 21421861 104 18042107796641916066 21452121 103 18411132507046578466 22149856 69 18263099768691039035 22182313 1 17605256398702454767 23503953 91 17603865632636561818 23559900 14 18041570143751039890 2838139 119 18060127761191941657 335352 9 18411695474934327214 3472631 163 17917423254765422596 34797466 226 17132113559275197757 34934 24 18201430393769588211 350125 39 18263646173691905188 3633792 109 15913057469033308476 3680242 22 17603861161549278922 4340502 62 18113620062950766563 465052 167 11746940849707134944 5104073 3 18261112950747345603 513532 50 17917997153128506734 57527293 21 16443356398582013531 57724786 102 18114179795952928220 59682541 52 15841558426986862460 633830 44 18341896345950500820 7970288 3 7925639915990019040 9981440 41 18411140230205028611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.48 13.33 2.43 1.85 6.61 0.47 -1.23 -9.16 2.69 0.49 0.6 -1.81 -0.27 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 71 10 69 66 20 12 61 34 54 24 55 57 6 48 70 62 28 41 17 49 36 52 56 5 68 26 27 18 30 64 63 38 67 42 60 39 16 31 44 58 25 32 53 11 72 23 4 65 15 29 51 21 8 13 50 19 3 37 47 22 45 14 7 33 43 59 40 35 9 2 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.68 11 0.14 14 0.2 19 -0.28 2 -0.43 20 0.14 22 -0.28 23 0.33 25 -0.29 26 0.42 27 0.42 28 -0.14 29 0.71 3 -0.68 4 -0.34 5 -0.57 50 0.4 51 0.06 54 0.15 58 0.15 59 0.4 6 -0.51 60 0.4 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 donor 1 4 anion 1 5 acceptor 1 6 acceptor 5 2 22 27 28 29 rings 5 7 8 11 13 16 rings 6 14 19 21 24 25 26 rings 6 7 8 9 10 12 15 rings 6 9 10 14 17 19 20 rings 29 7 2 5 1 1 0 0 1 2