19653616 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 16 16 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 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 16 17 18 18 19 19 19 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 15 17 13 8 11 20 26 20 12 13 37 13 15 38 9 12 28 10 29 30 11 31 32 33 34 35 36 16 17 18 16 20 19 21 22 39 40 41 23 42 24 43 25 44 25 45 46 27 47 48 49 50 51 1 1 2 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 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 3 9 12 28 3 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 -0.9465 -3.3275 -4.9101 3.2356 1.4111 -3.0353 -1.1715 -5.3248 -6.7501 -7.2793 -6.0767 -4.3657 -2.4766 1.5982 -0.275 1.094 0.5955 2.9746 0.685 1.8853 3.773 3.5078 5.1046 4.8395 5.6377 4.0808 5.5165 -5.3136 -7.3194 -6.7663 -8.1603 -7.5383 -6.0458 -6.0555 -4.7133 -4.2923 -2.4331 -0.7494 1.1235 -0.2908 1.3159 3.3733 2.8995 5.7265 5.2551 6.6748 3.9793 3.7829 6.1911 5.6289 5.822 0.9509 -3.1923 1.3192 -1.5705 -2.9424 -0.6903 -1.6908 -0.0091 0.1165 1.2363 2.1509 -0.5882 -1.7833 0.7354 -0.6232 -0.5956 1.6742 1.1362 3.1538 -1.7991 1.3389 1.3212 1.7263 1.7087 1.9112 -2.7235 -2.2717 -0.6013 -0.8121 0.4226 1.7325 0.8513 2.8557 2.7184 -1.5594 0.0814 0.1036 -2.5681 3.4978 3.6405 3.5111 1.1979 1.1663 1.8829 1.8517 2.212 -3.3166 -3.3297 -3.1296 -1.661 -1.6481 -0.4339 -0.4071 -0.2426 0.0087 -0.2031 0.6113 -0.479 0.1182 0.628 -0.2324 -0.3301 1.14 -0.0391 -0.1551 -0.3715 -0.2206 -0.2586 -0.0002 -0.2376 -0.1423 -1.1259 1.2755 -0.976 1.4253 0.2994 0.0935 0.2555 -0.8049 0.5318 1.6811 0.1826 -1.2258 0.5075 -1.2647 1.5042 2.005 0.794 -0.7736 0.7053 -0.3403 -1.0585 -2.1274 2.1634 -1.8524 2.4184 0.4161 -0.8219 0.956 0.3238 1.1573 -0.591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012BE3F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18201434749183327192 10411042 1 17834678193485603398 10906281 52 17896044402647096308 11089746 13 17561082535514349921 11135609 12 18188201023363475712 12422481 6 18260543424692337884 12788726 201 17632304428296985953 13140716 1 18339920429435475354 13533116 47 18272932682948570955 13878862 14 18339906143946994341 14466204 15 18338795735987350625 14790565 3 17976264856867281684 15081414 286 18340219539221024665 15238133 3 18114186383815490764 15420108 30 18271514403280976302 1601671 61 18336546122406925460 20511986 3 18201145629201597051 20642791 35 18410013196063159994 20739085 24 18408328791514646382 21033648 29 17701809097720725824 21279426 13 18263081029179156837 21298829 104 18342462517847481273 21421861 104 17895741929511979162 21792934 111 18337943494016169432 21859007 373 17897152538632591309 23559900 14 18408605837884066171 335352 9 18410575046030076910 3411729 13 18408040723757835586 34934 24 18411698811585657583 350125 39 18410012101156982422 4073 2 18041003993703851835 4093350 32 17561086873515409910 5104073 3 18411142458750054547 5385378 56 18341059540645838043 59755656 215 18410862049299071164 6086070 43 17418086667523861850 9995097 60 18408884014500122703 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.78 16.33 3.63 0.96 19.28 1.72 0.15 -5.9 1.89 -1.88 -0.34 -0.56 -0.28 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1110.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 8 54 25 46 48 50 42 9 31 55 15 3 49 24 32 10 28 38 52 14 7 23 39 5 18 19 35 29 53 16 40 26 51 44 27 22 41 47 20 12 34 33 37 13 30 21 11 43 36 45 4 6 2 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 0.28 12 0.3 13 0.5 14 -0.05 15 0.1 16 -0.09 17 -0.14 18 0.05 19 0.18 2 -0.38 20 0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.56 37 0.37 38 0.37 4 -0.43 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.73 7 -0.49 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 14 15 16 17 rings 5 3 8 9 10 11 rings 6 18 21 22 23 24 25 rings 27 1 0 1 0 0 0 0 1 7