9548883 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 40 23 55 23 5 6 24 25 7 26 27 8 28 9 29 30 31 32 33 10 34 13 35 12 14 36 37 15 38 39 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 8 4 28 2 1 9 7 34 10 13 35 1 1 15 12 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 0.442 1.7622 1.0463 -1.8058 -2.4359 -0.5389 -3.6918 0.0701 -4.2578 -3.9273 2.7187 3.6477 -2.9591 2.701 3.6394 -1.5307 1.8351 2.8312 -0.6044 -0.479 0.4353 -0.653 1.7547 -1.5637 -2.5412 -2.6896 -1.6927 -0.7757 -3.4773 -4.4663 -0.6355 0.9731 0.3746 -4.9573 -4.3858 1.7002 3.0114 3.4415 4.6763 1.2147 -3.2891 -3.0749 3.7044 2.3816 4.3228 -1.3401 1.9097 2.0832 2.9002 0.2255 -1.4949 0.5212 0.2884 -1.6302 1.1385 1.0853 -4.3083 -2.3457 1.9641 0.5751 1.9313 0.5817 3.3209 -0.7912 -1.5779 -0.7824 -0.0455 -1.2651 -2.2945 1.4441 -1.6364 1.822 2.277 0.2477 -0.9611 2.2083 1.5068 -2.9561 2.3654 2.6401 0.1689 -0.104 1.5331 1.0807 1.1939 4.0238 3.2889 3.7088 -1.1684 -2.5646 -0.399 -0.5538 -0.3393 -0.3878 1.0709 -1.8385 -0.2157 -2.7012 -2.5367 1.858 -2.5232 0.7575 2.3396 3.3433 0.256 0.2008 -1.3086 3.1318 1.8727 -4.7285 1.9555 1.0832 1.9794 1.6849 1.5095 2.5481 0.6287 2.6766 0.403 -0.6339 0.4286 -0.5404 -1.7459 0.2209 -0.3508 -1.4716 -2.0496 -1.0236 -2.8392 -1.9595 -1.6709 -2.0226 1.1897 0.6955 2.1374 2.4972 1.0759 3.541 -0.3214 1.108 3.1295 3.296 1.6982 1.1443 -0.6749 0.3008 1.4618 -1.574 -0.3633 2.5455 -2.6224 -2.0288 0.3869 -0.7975 0.3858 -0.872 -2.2629 -2.9852 -0.8218 -3.5554 -3.4767 -1.7236 -1.1155 -1.7217 1.7131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B45300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.7894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17901109942630778246 10708813 3 18335152950795259423 11370993 70 17898581027037093177 11578080 2 18053349314998911485 12467345 10 18271535242551265540 12539773 59 18342460301016095515 13726171 33 17201946862174869265 14251757 17 16515678966205797733 17357779 13 17023767618823021764 19930381 70 17821727238951731271 21427221 339 18269287767621882911 35225 105 16819171834728946855 3797600 57 18130796650299665036 539174 4 18266748991157722316 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 6.38 4.13 3.18 2.41 1.5 -0.27 1.47 -0.44 -2.11 3.14 0.05 -1.18 -2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 71 74 29 95 24 32 69 56 91 22 86 85 51 20 93 82 53 94 87 35 1 46 41 48 62 98 21 84 11 64 75 6 33 92 43 7 16 38 47 37 28 80 88 99 5 79 31 49 18 25 36 59 12 97 19 61 77 72 4 78 55 83 45 60 63 15 30 67 44 65 8 81 13 73 76 10 40 26 100 39 42 57 90 101 17 23 50 3 54 96 9 70 27 68 89 34 52 66 14 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.15 40 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.28 7 0.14 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe 23 1 1 0 4 4 0 0 1 1