156422 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8 8 8 7 7 7 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 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 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 27 29 29 30 30 31 32 32 33 33 34 34 35 35 36 37 37 38 39 39 39 14 15 20 23 28 10 11 13 6 21 22 12 21 28 62 26 28 67 12 16 17 18 14 40 41 15 42 43 19 20 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 21 59 60 61 29 30 24 27 25 32 26 33 31 31 63 34 64 35 65 66 37 68 38 69 36 70 36 71 39 38 72 73 74 75 76 1 1 1 1 2 1 1 1 1 1 1 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 2 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8.6159 5.0847 -1.1154 7.303 -4.9244 -5.9934 -2.5238 -0.2767 -6.3539 7.0262 8.6773 -5.4775 7.086 7.2716 8.883 -6.3538 -5.9349 -7.8764 -4.09 5.602 -3.7597 -5.0818 3.78 3.4246 2.0589 1.0887 2.8029 -1.2946 -4.7453 -5.5748 1.4598 4.3947 1.7035 -4.9016 -5.7311 -5.3945 4.0236 2.6805 -5.5633 5.9866 7.6751 9.3964 8.8707 7.5566 7.541 7.1251 6.5779 8.2433 9.9225 -7.0115 -6.6911 -5.3458 -4.9124 -5.9656 -6.5966 -8.0058 -8.3004 -8.4657 -3.4352 5.4737 5.0589 -2.5168 3.073 -4.3693 -5.8376 0.7341 -0.5588 5.4519 0.6758 -4.6366 -6.1136 4.7838 2.3933 -4.6465 -6.3921 -5.7907 -0.5029 0.9487 2.0334 0.7849 0.0668 0.8445 0.1628 -0.1295 3.2357 1.1569 0.2797 2.0766 1.9212 -0.0403 -0.8974 4.2469 4.0549 2.9084 2.0854 2.1216 0.7612 -1.318 0.6373 -0.578 -0.8548 0.0917 1.5663 0.8214 -1.9941 -2.0258 1.294 -1.5246 -2.0701 -3.378 -3.4096 -4.0859 -2.7269 -2.9991 -5.5653 1.4729 1.9866 1.0739 -0.0581 1.7123 2.8415 0.252 -0.8624 -1.7479 -1.2372 5.1024 3.7541 4.6359 4.4369 3.4215 4.9126 2.2567 2.3912 3.8168 2.9429 2.961 2.3663 -0.8503 2.4994 -1.4596 -1.5154 2.027 -1.0886 -1.3492 -2.3371 -3.8935 -3.9504 -3.4507 -3.9346 -6.0666 -5.9044 -5.8808 2.3302 -1.6197 -0.3521 0.1578 0.1542 0.3956 -0.2503 -0.6579 0.6374 1.5522 0.0347 0.399 -0.7352 2.4663 0.984 -0.5643 1.91 0.8698 0.1617 -0.9982 0.0066 0.0774 -1.3628 -0.7553 -0.5081 -0.8759 -1.7216 -0.4121 -1.0954 1.1737 -1.4786 -0.3876 0.0993 -1.1718 1.0972 -0.0755 0.2151 0.4581 -0.1579 1.6825 1.8619 0.274 -0.9899 -1.7053 -0.3492 3.511 2.2518 0.718 0.9368 -0.3737 -1.4835 -0.7486 1.8106 2.8041 2.0755 1.7418 0.0012 1.0398 0.1136 -1.6918 -0.0776 -0.3132 -2.2088 -1.9645 2.0972 -1.8156 -0.4877 -0.5691 0.3254 -2.0912 1.9588 0.494 0.9295 0.1681 0.4729 -1.1819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002630600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.9886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18334290942311365631 12107183 9 18119250567518330707 12373685 5 18334850602578313415 13782708 43 16515674555633003446 13947934 56 18335701625147742623 14294032 229 18271527602226770622 15064981 113 11675149419668035715 15250474 111 18407478864911256559 15400415 2 18194973946392476933 1577012 14 18113908182279236316 20511986 3 18336828589779550909 21130935 74 18410011057617313350 21792965 169 10087629400512077585 21814621 53 17560253444202826246 23522609 53 17823726176782432876 24771293 8 18333732429813489508 3504750 166 18187077352006882309 4073 2 18187660119033852129 4093350 32 17774440470047275750 4403749 210 18131344220054762871 4616759 239 18131070420411379449 4625314 4 18341050710341082030 4874694 18 18340764854354850335 5104073 3 18335706009491778227 5265222 85 18341334371877879993 68570916 9 18334577966712830884 99344 41 18408324371734731942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 760.09 28.36 5.68 1.6 30.29 3.48 -0.55 -7.36 -11.86 -17.92 -0.6 2.42 -0.49 -3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1639.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 417.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 42 41 30 10 40 21 9 32 6 35 37 14 19 43 24 8 13 31 17 5 29 44 38 18 11 20 26 39 1 27 23 25 3 15 22 16 33 34 7 36 12 4 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.56 10 0.27 11 0.27 12 0.11 13 0.27 14 0.28 15 0.28 19 -0.15 2 -0.36 20 0.28 21 -0.09 22 -0.02 23 0.08 26 0.12 27 -0.15 28 0.69 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 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.81 5 0.59 59 0.15 6 -0.71 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.15 69 0.15 7 -0.49 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.55 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 donor 1 8 donor 4 9 16 17 18 hydrophobe 5 5 6 12 19 21 rings 6 1 4 10 11 14 15 rings 6 22 29 30 34 35 36 rings 6 23 24 25 26 27 31 rings 6 24 25 32 33 37 38 rings 39 0 0 0 0 0 0 0 1 7