58988104 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 16 8 8 8 8 7 7 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 2 2 3 6 6 6 7 7 8 8 9 9 9 10 10 11 12 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 4 5 7 10 11 14 13 8 13 29 43 44 12 15 11 13 18 12 16 20 28 17 30 31 19 32 19 33 23 24 21 34 35 22 36 22 37 38 25 39 26 40 27 41 27 42 45 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 4.3433 -2.0049 -1.8929 5.4936 3.8313 -0.6716 4.6656 0.6697 -3.0884 3.0351 -3.1282 1.7145 -1.8455 -2.0361 0.9455 3.311 -0.643 -4.2496 2.2662 -4.3292 -5.4506 -5.4905 -0.1657 0.1746 1.1294 1.4695 1.9469 1.4905 -0.7663 -2.6911 -2.4387 0.1925 4.3321 -4.2404 2.4824 -4.3747 -6.3545 -6.4251 -0.7919 -0.1849 1.5019 2.1071 4.3969 5.5386 2.956 -0.6226 0.9668 -2.3516 -1.5071 -0.2815 -1.1647 0.8222 -1.4913 -1.0595 -1.2847 0.2002 -0.9625 -1.5909 2.2398 -2.3423 -2.1356 2.6144 -1.8275 -2.6645 0.6919 -1.3357 -0.0761 2.247 3.3303 2.5954 3.6788 3.3114 -0.2933 -0.5535 2.2261 2.9857 -2.7899 -2.3947 -2.8139 -3.3256 1.6675 -1.9343 0.3056 1.6852 3.6198 2.3071 4.2344 1.709 0.8739 3.5809 -1.201 -0.721 1.4889 -1.0784 -2.5208 -0.1253 -0.3476 0.1923 -0.0318 -0.2532 -0.6295 -0.5656 0.5099 -0.0791 1.2626 0.8169 0.334 0.0544 1.5748 -1.1409 -0.4571 -1.0547 1.592 -0.5404 1.9758 -0.1568 1.1015 -1.3927 -0.9329 0.8028 -0.7752 1.8953 1.0824 0.5108 2.4091 -1.6171 -0.3916 -1.4549 2.2801 -1.5242 2.9543 -0.8382 -0.7912 0.1913 1.3992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0384164800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.7053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 17128719503897831544 11524674 6 17340673494757009720 12156800 1 15507674030548225724 12166972 35 17967814925450238990 12422481 6 17838008845743195936 12553582 1 18339645525384097049 12788726 201 18266459793634836075 13009979 54 17829878846419932834 133893 2 18340499970773754169 13402501 40 18338791351063170072 13617811 41 17749381607844503749 14790565 3 17620194231014364153 14931854 50 18336555962498553364 14932702 115 17826261719367346652 17093844 170 18193833979972413336 17357779 13 18202001019040654992 17492 54 18261676978083403653 19311894 1 17479189566149615158 20028762 73 16684283877747746007 20642791 105 17539385657878137985 20642791 239 18260841405091405165 20642791 35 18411694396781211977 20715895 44 16961806625199091453 20775438 99 17767656701868026775 2132832 1 17825936036625191122 23352939 185 18273500074161914187 23559900 14 18335695105065802805 238918 7 17691679412915607152 3298306 158 17979353384618020229 4093350 32 17417812885165835297 5265222 85 17473545132345304924 532947 4 18195523920521631705 6823239 73 18337380638989573433 7164475 11 18122907525906988394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.06 9.89 4.46 1.6 4.2 3.88 -0.02 -5.59 5.15 -2.27 -1.82 -1.34 0 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.834 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.8 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 48 7 29 35 22 11 6 57 41 40 2 49 30 66 14 37 17 53 46 65 3 43 28 58 33 16 32 39 51 24 27 61 26 18 52 34 63 36 9 19 62 5 47 54 25 42 4 21 45 8 10 59 23 20 31 60 12 13 56 50 64 38 55 44 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 1.45 10 -0.01 11 0.08 12 -0.15 13 0.54 14 0.42 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.36 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 0.37 3 -0.57 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 -0.65 40 0.15 41 0.15 42 0.15 43 0.42 44 0.42 45 0.15 5 -0.65 6 -0.55 7 -0.98 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 17 23 24 25 26 27 rings 6 8 10 12 15 16 19 rings 6 9 11 18 20 21 22 rings 27 0 0 0 0 0 0 0 1 2