70322700 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 17 8 8 7 7 7 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 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 16 17 17 17 18 18 19 20 20 21 21 22 23 23 24 24 24 25 22 9 10 14 24 15 18 37 12 19 15 19 9 11 26 27 12 13 15 28 29 13 14 17 30 31 16 32 16 33 34 35 36 20 21 38 22 39 23 40 25 25 41 42 43 44 45 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 6.3496 -3.062 -3.9267 1.7782 0.3657 2.1344 -4.7173 -0.0389 -3.3251 -2.2202 -5.0723 -0.4625 -0.9136 -2.6513 1.279 -1.7753 -6.4797 3.0618 1.6189 3.9622 3.4372 5.2381 4.713 -4.9069 5.6136 -4.7744 -5.4511 -3.2673 -2.5729 -4.9979 -4.358 -0.5884 -2.1303 -6.5813 -6.7124 -7.221 1.1348 2.2812 3.6752 2.746 5.0054 -4.9556 -4.682 -5.8804 6.6045 -0.0001 -0.6133 2.0254 -0.4929 3.395 1.7888 -2.2199 1.0782 -1.6657 0.3754 -3.3434 2.4156 0.0624 1.696 0.8328 2.7005 -3.8647 -1.0151 3.0284 -0.3288 -2.2202 -0.8473 -2.739 2.0044 -2.0524 -2.5785 -1.4078 -1.2966 -2.4513 -2.9824 -4.1678 -0.972 3.7292 -4.2616 -4.6694 -3.0705 -1.1689 3.8219 0.6045 -2.7651 -3.6772 1.0181 2.7678 2.2276 -2.4685 -1.752 -1.0144 -0.8932 0.5127 0.6483 0.9625 -0.3548 0.179 -0.0875 -0.6059 0.615 0.2449 -0.2444 -0.5449 0.5541 -0.1227 0.3725 0.2882 0.9853 -0.5267 0.8819 -0.7476 0.6608 0.1426 -0.1538 -1.3901 -0.2789 0.9448 -0.2224 1.6474 0.5071 -0.3154 -0.0818 -0.6426 1.0768 0.5071 0.9153 1.3093 -1.0057 1.5199 1.1232 0.614 0.8941 -0.3024 -0.3167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04310A0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411417358511609953 10906281 52 17914342277293072189 114674 6 18045491173824269651 12236239 1 18043817472682663388 12553582 1 18125140667897053488 12788726 201 18054790581484825408 13140716 1 18342733005801606185 13533116 47 18054511576415009779 13540713 4 18267566057378962777 13631057 29 18407764742181608894 13690498 29 18409730681477101791 13911852 28 18195241342582955431 13955234 65 17911515711965082457 14251757 5 18266172833948036525 14790565 3 17836648517773841529 14863182 85 17758672634884699901 14866123 147 18409729522627410715 15250474 111 18042675118366343738 15475509 84 17845666949148141065 15927050 60 17621600944229626966 17138139 8 17967808328185846154 17492 89 18339636871505075851 17909252 39 18339081591952048794 19319366 153 17896599470998381259 20165401 70 17980765162846359151 20775530 9 18270954751925332255 21049683 271 18192438678273058140 21279426 13 18262500599347183391 221490 88 18411693318185433488 22950370 63 18411704261830629954 23557571 272 17558831677058216204 23559900 14 18340752784938228704 238078 22 18341051818083772872 3004659 81 18118683219729167478 329604 57 18407761447862701582 335352 9 18270110198684648309 3421961 26 18267582601460728659 3737641 26 18196089078409859979 439807 62 18260547831434934535 44880168 125 17346604062513106014 5104073 3 18272926124507214736 5309563 4 18411417353963584483 5486654 36 18412827980310583947 6669772 16 17837776995431091284 67856867 119 18262514777086682320 6823239 73 18341880897095406176 70251023 43 18263363745396102539 8217 86 18409735096766856622 8863177 126 18410856594558846851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.68 14.52 4.72 1.05 1.17 0.76 0.16 16.06 3.07 -5.78 -1.33 0.97 -0.09 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1039.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 48 15 38 54 12 31 63 21 16 20 53 5 19 60 67 46 56 62 22 7 52 42 14 35 49 34 50 51 6 66 23 24 13 37 44 43 40 32 9 55 33 68 36 25 11 57 8 39 47 30 65 17 29 41 26 18 3 28 61 2 58 27 64 4 10 59 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.08 12 0.31 13 -0.15 14 0.08 15 0.41 16 -0.15 18 0.1 19 0.47 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.28 25 -0.15 3 -0.36 32 0.15 33 0.15 37 0.4 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 45 0.15 5 -0.62 6 -0.62 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 6 15 cation 3 5 6 19 cation 6 18 20 21 22 23 25 rings 6 5 6 8 12 15 19 rings 6 8 10 12 13 14 16 rings 25 0 0 0 0 0 0 0 1 3