117459 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 17 18 47 19 48 14 15 17 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 16 34 35 36 37 18 38 39 19 40 41 17 42 43 44 45 46 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 34 16 17 42 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 3.3232 4.3495 3.8454 3.9372 -4.2205 -3.1039 -5.5985 -1.7355 -6.6982 -0.659 -8.0608 0.6777 -9.1358 5.2536 3.6545 1.7685 3.0663 5.2266 4.1096 -4.3113 -3.9211 -3.0405 -3.3728 -5.4979 -5.9185 -1.795 -1.4658 -6.3986 -6.7837 -0.9302 -0.608 -8.0007 -8.3457 0.7333 -8.8948 -10.1016 -9.2424 5.9753 5.5752 4.1518 2.5859 1.7168 6.2268 4.8737 5.1851 3.5903 4.362 4.1524 1.7436 2.4319 -3.7672 -0.081 0.3826 -0.0051 -0.2201 0.5602 0.1116 0.1363 -0.4753 0.7206 -0.0426 0.4673 -1.3935 -0.0237 0.6374 1.3323 -2.5152 1.4759 0.0812 -1.0992 0.3421 -1.3112 0.1157 1.6549 0.2108 -0.2556 1.2025 0.4863 -0.9584 -1.5695 -0.1488 1.8052 -0.3757 -0.4752 1.0468 -0.349 1.0772 -1.4725 -1.4942 -1.1029 1.7219 0.7679 -2.4507 -2.4874 2.9638 -4.4584 -1.137 1.5042 0.4464 0.1647 0.0205 -0.9538 -0.2722 -0.5666 0.7408 -1.5689 0.3715 -1.2108 1.3568 0.4646 0.7421 -0.9805 -0.6596 1.7113 -0.1734 0.0387 1.0324 -1.0032 -1.9589 -0.3328 -1.2667 -0.5204 0.4379 1.7301 0.8213 -2.5721 -1.6152 0.3535 -0.6354 -1.1577 2.3713 1.0775 1.3684 0.5753 -0.3878 1.7169 0.9602 -1.044 1.9243 2.5802 -0.3683 -1.1361 2.3181 -0.1647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001CAD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.3539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17560805450932868117 10316853 100 17749396940224070531 10638233 991 9871752395436901279 106641 1 17167854306050140128 125118 31 16199881596505915737 12596602 18 17846495984429715723 13073987 5 18339923723638662985 13533116 47 18411419483876498971 13685833 64 16443066114896326325 14251757 52 16630525163361024433 14252887 29 18187355494663418636 14598715 104 15051173356285411307 15183329 4 15285361704696545661 15475509 35 18189052014966787434 1768 124 18260550035217368059 20165401 70 18335983087045522059 20281389 69 17917716786533114617 20397935 70 18259988154066835607 21130983 4 16128661860271771677 220451 1 18342738537719224071 22224240 67 17989489641556110135 3060560 45 10087643741270949324 312425 54 18411982481818424107 33532 11 14851601107796178809 3663271 9 18202563991091560899 4340502 62 18410852187458261702 5104073 3 18270117903597111473 6438161 24 12901534771761889209 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.42 22.74 2.19 1.47 55.04 2.16 0.14 1.52 12.67 -6.24 0.65 -0.58 -0.56 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 683.763 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 73 12 7 71 69 21 11 27 20 17 25 43 61 35 44 36 24 42 70 62 5 38 22 47 13 3 45 74 66 68 65 67 60 56 48 40 51 31 6 23 46 34 29 15 58 10 18 49 75 53 41 76 50 59 77 33 28 16 39 32 57 52 30 8 14 55 63 37 54 9 2 26 64 4 72 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.14 12 -0.29 14 0.3 15 0.3 16 -0.14 17 0.62 18 0.28 19 0.28 2 -0.68 3 -0.68 34 0.15 4 -0.66 42 0.15 47 0.4 48 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 19 0 0 0 1 0 1 0 1 1