59018714 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 16 16 16 16 8 8 8 8 8 8 7 7 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 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 2 2 3 3 3 3 4 4 5 8 11 11 12 12 13 13 14 14 14 16 16 16 16 17 17 17 18 19 20 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 31 32 32 33 34 34 35 35 37 37 38 38 38 39 39 40 40 41 41 42 43 5 6 7 18 19 23 8 9 10 25 26 31 51 65 20 23 30 31 15 36 15 41 66 17 18 22 44 21 45 46 19 20 21 47 48 49 50 24 27 28 26 29 30 34 52 35 53 32 38 33 37 33 55 54 36 56 36 57 39 40 58 59 60 42 61 43 62 42 43 63 64 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 16 17 18 22 44 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -9.9841 -7.1672 10.6603 7.2856 -10.2955 -11.2389 -8.8549 9.6771 11.1948 11.534 -6.6193 6.0553 -1.0811 0.9945 -0.1783 -10.3425 -10.0803 -9.4764 -8.3337 -7.8807 -8.6798 -10.1249 -6.1312 -4.8352 9.5889 8.2183 -4.1739 -4.2463 10.1184 7.3848 5.8916 9.3091 7.9453 -2.9235 -2.9961 -2.3347 4.6377 11.5702 4.6274 3.4354 2.2125 3.4149 2.2227 -11.3999 -10.3176 -10.7624 -8.3455 -9.0921 -10.3418 -10.7844 -10.5876 -4.6154 -4.6995 7.3219 9.7202 -2.4167 -2.5425 11.8594 12.2171 11.7862 5.5259 3.4178 3.4195 1.3051 10.1181 0.9986 0.7199 -0.453 -0.2931 -0.691 -0.8746 1.402 0.8828 -1.2996 -1.0351 0.3745 0.2533 1.3643 -2.8739 -2.6622 -2.0094 1.9329 1.7419 1.0397 0.5094 0.7397 1.3128 3.3995 -0.3856 -1.0233 0.9472 0.7306 -1.3564 -1.3068 2.2014 1.7285 0.121 3.2094 2.9869 -1.9727 -1.9231 -2.2559 -0.5917 2.5023 -1.9863 0.1139 -1.9698 -2.6753 -0.5752 1.6919 2.6638 0.9732 1.4358 3.7158 3.5754 4.0552 -1.3204 -1.1491 -1.0487 3.7815 4.1864 -2.2298 -2.1358 3.4015 1.7088 2.7099 -2.5958 1.2009 -3.7624 0.0058 -2.0843 -3.6746 2.1086 0.8558 0.9235 0.3484 1.9712 2.3607 3.0038 1.7481 -0.2029 1.8688 -1.592 -0.6078 -0.3645 -0.307 -0.3551 -0.3774 -1.8949 0.4892 0.0284 -1.3282 -2.2389 0.0168 -0.5678 -0.5153 0.2771 0.0622 -1.6974 0.717 -0.037 -0.4517 -0.2204 -0.5494 -0.7608 -1.6472 0.7673 -0.4149 -0.2425 0.1648 -0.2163 -0.2895 -0.2846 -0.2374 -0.3107 -0.2092 -2.4392 -2.2815 -3.2647 -0.1688 1.0752 -0.5625 2.8006 -2.6687 1.6686 -1.1609 -0.7919 -2.5737 1.732 -0.3936 -0.2214 1.217 -0.2067 -0.3073 -0.2228 -0.3469 2.1504 -0.2865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03848DDA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.7751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10029044 110 18202284701451188183 10049733 35 10952058844482708499 10162869 55 12031788094228795114 10168742 298 11383831584468279136 10533779 47 17022892434138963394 10930396 42 16732982033931015095 10952577 141 18202846565390262279 11607047 141 17895747393465403378 11607047 74 10735290157770290370 12098696 120 18334860502087710119 12125137 17 18272093794252603617 12539745 222 11891322146058664167 13008946 119 18259706701135259131 13008946 335 17385441038188994154 131240 88 18187083948875707592 13165054 27 18337664223560995325 13553643 46 18335698296353637061 13740195 50 17676487250986919997 13947947 74 18131068259662553361 14400156 188 7925910383988865134 14617042 71 18411420613537040789 15145347 29 11602804784681996120 15198563 99 14476967749354216123 15890870 6 18412259540935725831 16087824 20 18410571777944969516 1768 4 18408889530182291967 19302320 297 18040436624967347116 19315958 150 18409731742128724166 20105231 36 11314301751178869744 20156587 128 16415488116845747910 23528940 14 11530752730956590264 23569917 315 8069214158738886088 25242607 90 12613037214231770127 2851757 41 10087636022929732861 3711267 37 18341341015881388245 3986486 107 15554727768451222435 4353968 344 8502381019006670271 44280117 145 18270114751751123431 44389302 135 12757141360120729241 4516262 110 18343865493740342774 4760202 170 17703785960236610984 54039377 194 9079118864370174966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 840.2 58.21 3.35 1.77 16.69 0.83 0.71 47.14 17.21 2.3 -0.68 -6.26 0.34 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1818.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 463.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 34 14 33 22 36 10 32 13 16 27 35 7 30 28 18 8 6 29 24 11 31 23 15 21 4 9 20 2 12 17 26 3 25 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 1.5 10 -0.65 11 -0.62 12 -0.57 13 -0.18 14 -0.46 15 -0.04 16 0.14 17 0.14 18 -0.16 19 0.1 2 -0.24 20 0.17 21 -0.29 23 0.5 24 0.09 25 -0.01 26 0.04 27 -0.15 28 -0.15 29 -0.14 3 1.49 30 0.23 31 0.33 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.05 38 0.14 39 -0.15 4 -0.08 40 -0.15 41 0.1 42 -0.15 43 -0.15 47 0.15 5 -0.68 51 0.5 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.4 7 -0.65 8 -0.68 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 6 7 anion 4 3 8 9 10 anion 5 2 11 19 20 23 rings 5 4 12 26 30 31 rings 6 16 17 18 19 20 21 rings 6 24 27 28 34 35 36 rings 6 25 26 29 30 32 33 rings 6 37 39 40 41 42 43 rings 43 1 0 1 0 0 0 0 1 5