10253143 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 17 17 9 9 9 8 8 7 7 7 7 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 2 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 24 24 25 26 26 27 27 28 28 25 29 22 22 22 16 17 18 15 18 41 20 23 21 23 23 24 43 13 14 15 30 16 31 32 17 33 34 35 36 37 38 39 40 19 20 21 22 42 25 26 27 28 44 29 45 29 46 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 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 5.7294 7.2246 -2.0449 -0.5432 -0.2229 -6.7204 -2.6326 -2.9814 1.313 1.3036 3.3014 -5.007 -6.5349 -4.6039 -4.4117 -7.1274 -5.3045 -2.1921 -0.7218 -0.0222 -0.0313 -0.6964 1.9036 4.2479 5.4036 4.0191 6.3231 4.9386 6.0906 -4.6192 -6.8352 -6.9372 -4.8912 -3.5203 -4.7462 -4.7274 -8.2205 -6.8331 -4.9666 -5.0765 -2.528 -0.5163 3.6642 3.1656 7.2223 4.7503 1.7738 -2.9932 -0.8313 -1.8852 -1.5243 -2.0821 1.7863 1.4022 0.2886 2.6679 1.4406 0.0748 0.1418 -0.9151 1.4562 -1.256 -2.2539 1.5743 1.516 0.3504 2.6567 -0.9464 1.4671 0.3995 0.4402 -0.697 -0.6075 -1.7446 -1.6999 -0.304 0.7571 0.6148 -0.5065 -1.0748 1.8555 2.1579 -1.1994 -1.7275 -2.7487 -2.9206 1.2363 3.6231 2.3259 -0.7563 -0.5747 -2.5847 -1.9573 0.0398 0.9906 -0.1661 1.9542 -1.075 1.7512 -0.5105 0.3214 -0.061 -0.1533 -0.22 -0.1153 -1.3187 -0.4778 0.0152 -1.1205 0.6245 0.4192 0.5055 0.1349 0.8129 0.0453 -0.1238 -0.9089 0.712 -0.8584 0.7625 -0.0228 0.7359 0.7401 -1.0202 -2.2961 -1.3328 -1.4417 0.3025 0.0007 0.9603 -0.2022 -1.958 -1.4046 0.05 -0.4942 1.3791 -1.4701 1.4262 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C735700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.9726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10952050078548792159 10693767 8 18410566310124625098 11135609 187 18261392277691995520 11524674 6 16415478273007377695 11963148 33 18342168926135351046 11991303 11 15864077606572128971 12166972 35 18260268555243836756 13533116 47 18342736368645149352 1361 4 18268145533965489415 13690498 29 18333723607866455965 13862211 1 18411702058554553184 14068700 675 18130787871487122537 14347332 77 18413105043992280789 14767858 380 18187083966060877559 14784336 7 18341046337821626464 15082195 135 18115598183333199196 15183329 4 18408039628114095543 15420108 30 17766286375292961601 16628084 112 18116709625705130202 17349148 13 18273220789497549040 19958102 18 18186795902636366830 20028762 73 18201999927903139071 21033648 29 12974179561887363260 21150785 3 17967534596828992924 21267235 1 18411420591972448897 21521239 73 18334571365147656283 21814621 53 15553614976325378114 22393880 68 18189036669333241725 22956985 138 17341832032183385630 23522609 53 18124346919223724457 23559900 14 18336826519130781576 23569943 247 18267304235682164362 2748736 6 8142095251470271231 3004659 81 18113337475846382288 3383291 50 18408600353517636026 3411729 13 8430330046938063129 439807 62 18409729573728856583 44249763 50 14057291959890378268 465052 167 18202563969431952580 504579 68 18261970604482463966 5104073 3 17418374705237390777 5470011 282 17968377948291426031 5718773 13 18341609279227265086 6138700 20 18336827489819341770 86090 222 15912791443618432948 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.06 19.84 2.96 1.27 1.21 0.23 -0.07 13.55 -6.83 -1.34 -0.17 -0.14 0 -2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 66 51 76 84 86 77 63 90 44 98 74 96 67 93 87 54 16 11 14 88 81 99 48 41 52 78 94 49 47 71 95 100 30 61 22 72 19 62 97 68 13 20 27 75 92 33 57 73 80 38 85 70 83 10 29 17 42 35 46 79 18 2 31 91 6 34 12 82 60 65 23 3 24 69 64 21 8 37 26 36 89 56 25 50 15 45 59 28 7 58 40 39 32 55 53 9 5 43 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.62 11 -0.6 15 0.3 16 0.28 17 0.28 18 0.54 19 0.09 2 -0.18 20 0.17 21 0.16 22 1.16 23 0.72 24 0.1 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.34 4 -0.34 41 0.37 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.34 6 -0.56 7 -0.57 8 -0.73 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 4 9 10 11 23 cation 6 24 25 26 27 28 29 rings 6 6 12 13 14 16 17 rings 6 9 10 19 20 21 23 rings 29 0 0 0 0 0 0 0 1 7