25924812 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 16 8 8 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 16 16 17 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 26 27 27 27 28 28 28 30 30 31 32 32 32 18 22 9 11 13 26 19 29 58 29 19 27 28 18 23 19 21 33 14 15 16 13 17 14 18 20 15 34 35 17 36 37 29 38 39 40 41 42 23 24 25 30 43 31 44 32 45 46 47 48 49 50 51 52 31 53 54 55 56 57 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 9 2 19 21 33 1 1 12 18 20 14 34 10 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 52 53 54 55 56 57 58 -4.5778 4.1422 3.0185 6.3727 -0.7391 -1.369 6.0563 -4.3429 4.8339 0.0136 2.7838 -2.1966 2.2234 -1.4307 0.8383 0.574 1.9592 -3.6663 5.8207 -1.5774 5.5456 -6.0238 -5.6967 -7.3519 -6.7376 2.9309 6.9781 5.3979 -1.2263 -8.3629 -8.062 3.8721 4.1087 -1.9072 0.3962 -0.0556 2.3886 -0.668 -2.2818 6.2305 6.127 4.825 -7.5943 -6.5137 3.2056 1.913 6.4341 7.7864 7.4063 5.9301 4.374 5.383 -9.3976 -8.8616 3.6028 4.8997 3.8437 -0.5174 -1.7252 -1.7668 0.3317 -0.3988 2.5607 2.2761 1.0781 0.8277 -1.1049 -1.2777 -1.5983 -0.3775 -0.5458 -1.1098 -0.3854 -2.3302 -2.4905 -0.2807 -0.1159 0.4179 -2.1513 -0.816 0.5369 -1.2675 1.469 1.705 2.097 1.4023 1.824 -0.3244 1.0265 2.5142 -0.5785 -1.6503 0.4214 -3.034 -3.3134 -0.0587 0.4866 -2.7463 -1.6947 -2.8501 -2.3207 2.5267 1.8155 2.0846 3.0386 2.2216 1.8086 2.212 1.7224 0.5363 -0.6528 1.7455 2.4155 2.1506 3.5725 3.4754 -0.2914 0.3454 1.7882 0.9765 -2.0548 0.1069 -0.7794 -0.0088 -0.7086 0.4679 0.3911 -0.3412 1.1147 0.5081 1.1531 -0.2557 -0.2942 -0.2001 -0.0925 -1.4671 -1.554 -0.0559 0.0759 0.0079 0.2784 1.4126 -0.2908 -2.0429 -1.0208 0.209 0.3429 2.2792 -1.3374 1.3247 1.733 -0.7949 -0.859 -1.848 -2.3051 -0.939 -2.3601 -1.9914 -0.0958 0.3842 0.3583 1.5521 -0.1727 -1.017 0.6725 -2.5515 -1.8311 -2.7078 0.2614 0.4989 3.336 2.1788 2.0052 -1.7784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018B94CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.8004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.891 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411138056840409982 10673678 19 18340215175908577726 11796584 16 14045449077609335230 11991303 11 15769483323026555069 12516196 113 18186804660760141199 13617811 41 18261394481063375644 13914758 101 10375876268858203191 14415361 192 16081356471423786676 14849402 71 18334864960981564389 14933364 13 18272087193568286539 15183329 4 16487263178901658313 15461852 350 17561072598410512781 15849732 13 14764341639489294011 1813 80 17603863378490927077 18608769 82 18409443700146471777 21304304 249 9871476417838916184 221357 26 18202002097472896944 23559900 14 18201993344345508699 24771293 8 18260552233839229869 34797466 226 18413112745100803526 350125 39 18413385427962707496 4073 2 18334017211652072995 4093350 32 16271923853078609296 4325135 7 18186802469630578910 4461854 278 18127984195011842583 5104073 3 13190605102230735703 552612 73 18339355271510642021 58260988 393 16081360822109209612 6328613 192 18411986849741784481 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.09 22.08 2.72 1.52 21.36 0.37 0.12 3.69 1.19 -2.6 0.17 -2.44 0.89 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1308.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 58 17 61 60 19 41 63 49 44 42 64 68 33 57 12 16 21 48 26 67 55 25 36 47 29 62 11 31 39 65 10 54 15 71 50 51 59 43 38 20 24 14 30 69 28 66 45 46 72 13 52 27 2 37 53 18 35 7 34 9 56 22 32 5 70 23 4 40 8 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.03 11 0.08 12 -0.09 13 0.08 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 0.33 19 0.57 2 -0.36 20 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.28 27 0.3 28 0.3 29 0.66 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.15 44 0.15 5 -0.65 53 0.15 54 0.15 58 0.5 6 -0.57 7 -0.66 8 -0.57 9 0.34 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 1 8 18 22 23 rings 6 10 11 13 15 16 17 rings 6 22 23 24 25 30 31 rings 32 1 1 0 1 1 0 0 1 1