46496316 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 17 8 8 8 8 7 7 7 6 6 6 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 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 16 16 16 17 19 19 21 21 22 23 24 25 26 26 27 27 28 28 29 30 30 30 31 31 31 25 15 30 22 31 18 20 9 18 34 8 20 42 24 11 12 11 14 20 32 17 33 15 19 24 17 35 21 18 25 26 36 23 37 22 38 23 39 40 27 28 41 29 43 29 44 45 46 47 48 49 50 51 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 8 -1 7 24 40 13 2 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 -7.9262 6.208 9.0684 -5.8577 0.4655 -4.3323 1.697 2.8655 -3.1063 -0.7137 -1.9393 -3.0478 5.2609 -0.6552 6.3619 -6.7182 -1.822 -5.5965 5.4395 0.5032 7.6415 7.82 6.7189 3.9007 -7.8109 -6.6561 -8.8414 -7.6866 -8.7793 7.3894 10.1491 -1.9904 -3.9049 -4.2908 0.2736 -1.7764 4.6023 8.497 6.8522 3.8031 -5.8151 1.7363 -9.6998 -7.6391 -9.5817 8.0762 7.87 7.0786 10.0608 10.2671 11.0653 0.7314 1.8037 -1.8001 1.825 -1.3206 0.0484 0.4108 -0.2575 0.6946 0.5937 -0.0526 2.0884 -0.1658 1.9874 0.5583 -0.3319 2.7348 0.6275 -1.4391 -0.1845 0.0092 -1.2641 -1.9884 0.3954 -0.3566 -1.2254 -1.2747 -2.1433 -2.168 2.4694 -1.0052 -1.1394 2.7364 -0.9686 2.5297 3.82 -2.0281 0.5647 -2.9807 1.4071 -1.2163 1.3212 -1.307 -2.8379 -2.8827 2.6715 1.938 3.4436 -0.8164 -0.0839 -1.5878 1.8207 -0.9773 0.2608 -0.2464 1.1224 -0.0338 0.2033 0.3516 0.128 0.4489 0.2875 0.1298 0.012 0.4506 -0.4454 -0.3821 0.2909 -0.2062 0.5531 0.616 -0.3618 0.179 0.6365 -0.0668 0.4845 -1.4516 0.2819 -1.6545 -0.7877 -1.4189 -0.2254 0.2808 0.0141 -0.0214 0.6017 0.2989 0.918 -0.714 1.0588 -0.5013 -2.1405 -0.2434 0.9482 -2.488 -0.9459 -0.5897 -2.2476 -1.8112 -1.3008 0.3553 -0.0818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C57A3C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.8998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11095887077303264751 10076449 9 18343584044912406137 10162869 55 18113616786339027702 10299344 5 18343302574294004875 10533779 47 13470423200674969165 11135609 127 18262238937276557868 11386260 185 16660650678551196220 11497681 19 18335698299888429230 11672396 167 18188485767185572946 12082328 90 18334572430779567949 12089408 11 18410012109841934048 12144603 126 18337675218518380105 13673619 4 17704347788755155649 14202775 3 18272374119228690102 14400156 96 17967536818493345060 150020 25 17167579410424607139 15065858 18 18131063793978071138 15247644 1 17418374692363318047 15461852 350 18411140204081510644 1577012 14 17313659344286112425 16120349 18 18040437712105736548 1754908 1 17131825473727147195 1754911 235 17749103388041123959 1818759 1 17989207036460025806 20554085 129 13840257126348789008 21267235 1 18412261757908788929 21315763 28 18335701611930842900 21362267 20 18131346414620515214 21792961 116 17676488332981088307 21895431 317 18261949628032047458 232437 2 18341894078862168490 23522609 53 18198087852662999809 23569917 315 18129668492069233326 23576562 1 15502950747770585735 23729398 52 18196092372877916081 24771293 8 8430317952620972123 249057 3 16298392387455590179 306946 40 14923948990304937094 3178227 256 15770055047033437694 335352 9 18114188515511693654 335507 130 18272367560311696054 4169191 19 9223237338945156513 44389302 135 18129940062824959034 445580 167 18260546753345025701 44802255 64 15140673688659635699 5219985 9 18272369789384184153 54039377 194 18410009975544180191 5470011 282 18114177553641922191 636775 8 18342739610986475815 6691757 9 11819285425640739649 67123 10 18411136935648269426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.41 36.88 2.45 1.13 17.6 0.62 -0.1 -18.67 -5.02 -0.27 -0.44 -1.3 -0.07 -3.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1287.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.5 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 2 69 41 5 83 35 85 55 94 96 34 99 102 13 107 91 40 70 38 11 66 79 73 10 51 49 89 12 67 68 14 100 97 1 28 4 25 86 105 37 98 58 92 90 75 33 104 71 64 26 56 95 78 93 7 108 61 32 84 21 29 109 81 53 46 16 82 87 27 43 77 6 44 24 47 19 60 106 17 22 103 15 8 20 59 3 88 18 62 72 101 42 76 57 30 50 31 52 54 80 74 63 9 65 23 36 48 39 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 0.08 16 0.09 17 -0.15 18 0.54 19 -0.15 2 -0.36 20 0.54 21 -0.15 22 0.08 23 -0.15 24 0.3 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.06 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 -0.37 8 -0.51 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 13 15 19 21 22 23 rings 6 16 25 26 27 28 29 rings 6 9 10 11 12 14 17 rings 31 0 0 0 1 1 0 0 1 4