54689677 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 8 8 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 24 24 13 42 12 4 9 12 6 7 8 12 13 10 16 13 17 11 25 26 10 18 19 14 27 28 15 29 30 21 31 32 20 33 20 34 22 35 23 36 37 24 38 39 23 40 41 43 44 45 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 45 -1.1693 -0.6191 1.1351 1.637 -1.0053 2.9684 0.9322 -2.4405 2.1377 3.2922 -3.3374 -0.1973 -0.473 -4.8126 -5.6652 3.6701 1.6476 2.1394 4.4749 2.9946 -7.133 3.3242 4.4771 -7.9778 -2.8591 -2.4803 -2.9914 -3.2508 -5.1787 -4.9094 -5.5794 -5.2853 4.7165 1.1616 1.2525 5.3835 3.5291 -7.5257 -7.2218 3.3422 5.3879 -2.1173 -7.6311 -7.9359 -9.0237 -3.0859 1.6975 0.4144 -0.8324 -0.6901 -0.7138 -2.0367 -0.5289 1.3598 0.6739 -0.0057 0.5819 -1.8973 0.0866 0.6427 -1.8851 -3.1889 2.7546 1.407 -3.1128 0.7631 3.4556 2.7934 1.3471 -1.4541 0.1725 0.9847 -0.6652 -0.9071 0.733 -0.0114 1.6287 -1.8479 -4.1615 3.2932 0.9024 -4.0222 -0.2236 1.4029 4.5346 3.3565 -2.9128 2.3493 0.715 1.423 -0.4854 -0.9293 -0.2789 0.0174 -0.7387 0.3746 -0.0289 -1.1606 -0.1172 0.2913 -0.0429 -0.672 -0.439 -0.4458 0.6968 0.7175 0.3155 -0.2915 0.5302 0.6825 0.2875 -0.0483 0.3567 1.4085 -1.57 -2.0053 0.2781 0.8305 -0.7307 -1.3264 1.573 0.9911 1.0054 0.3016 -0.6068 0.8474 0.9459 0.0158 -0.5983 -0.1785 0.5406 -0.5863 1.6801 2.3013 1.0948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427F8D00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.8245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18260275174516284340 10411042 1 17906169556014505754 10493431 412 18265611176695251892 10967382 1 18336530686763695718 1100329 8 18337380626500719410 12236239 1 17988920068557363839 12390115 104 18050014586394089484 12553582 1 18194102054988627694 12644460 14 18261384555651559794 12788726 201 17489879223783870881 13140716 1 18262789800289661618 13533116 47 18334862675973852385 13540713 5 18198605795690685655 13785724 45 17910680856380880375 138480 1 18193262015225139166 13878862 14 18266717144429494733 13955234 65 18335697213267179730 14114211 68 17968961729316670646 14251764 75 18265900348396431293 14790565 3 17974854178969190012 15238133 3 17418086607615807291 15348495 7 18260275131877594331 15475509 35 16661199239594211402 15475509 8 17843703075093536238 15475509 84 18127690422788688273 16945 1 18264468681673269430 19591789 44 17975122460280730966 20157964 124 18411138026870681953 20739085 24 18261398814563525237 21049683 271 18115596933492239950 21197605 99 18263370359894314195 21267235 1 18192712250784796026 21421861 104 18188475922502332112 21859007 373 17314498246510684125 22182313 1 17750211661006688421 2334 1 17830722515683233446 23845131 108 18261391208493319003 25147074 1 18130491016686049855 2748010 2 17906144293195549974 283562 15 17616802675380763990 3178227 256 18333448729911616720 335352 9 18337947987480077228 3411729 13 18411141350589754661 350125 39 18337668612194085700 397830 11 18187657929492075291 4073 2 18187933932390599171 474 4 18338792415782016488 5104073 3 18334016112403630747 5385378 56 18410007745717467424 58807428 26 18190723418953952426 633830 44 18198337554077263804 8272917 22 18411981360166957854 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 477.19 13.5 3.92 0.95 36.45 0.5 0.04 -9.02 5.99 -5.97 0.31 0.78 -0.02 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1052.197 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 258.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 6 16 13 12 15 11 10 5 4 14 8 1 2 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 12 0.56 13 0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 3 0.29 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.15 40 0.15 41 0.15 42 0.45 5 -0.12 7 0.03 8 0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 24 hydrophobe 5 3 4 6 9 10 rings 5 8 11 14 15 21 hydrophobe 6 3 4 5 7 12 13 rings 6 4 6 7 16 17 20 rings 6 9 10 18 19 22 23 rings 24 0 0 0 0 0 0 0 1 3