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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -7.544 -0.983 -0.8998 4.0584 9.6908 2.1613 -4.3616 4.2108 -4.9092 -5.4523 1.21 -1.4455 0.8174 -0.0367 -0.2774 -2.5071 0.2952 -3.6574 3.5436 -4.5385 -5.234 5.6036 -5.6688 6.0962 6.4845 -6.8253 -4.9334 7.4699 7.858 8.3507 -7.2464 -5.3544 -6.511 10.5351 1.6944 -1.8803 1.6899 0.4615 -0.529 -0.6155 0.1467 -2.8816 -2.069 1.0063 0.7038 1.8073 -3.3326 -4.4322 -0.667 -4.1707 3.6326 5.4206 6.1787 -4.0214 7.8479 8.4869 -8.1469 -4.7805 -6.8385 11.5668 10.344 10.465 -1.0272 2.1226 0.4285 1.6507 -1.5936 0.3369 1.8598 -0.6917 1.892 0.6999 1.4201 2.4338 1.846 1.0461 2.9057 3.5179 0.7746 3.0691 0.5361 0.6495 -0.0728 -0.9208 -1.4247 -2.2258 0.1582 -1.8637 -2.3075 -2.4516 -0.0676 -1.3724 -3.1853 -3.6293 -4.0682 -0.4453 2.2829 1.5307 2.2321 0.9752 0.1572 3.1297 3.8274 3.7936 4.4194 -0.0499 1.67 -0.6138 2.8003 3.8403 0.2651 0.4315 -1.5267 -3.0755 1.1949 -2.0015 -3.4702 0.8148 -3.5269 -4.3177 -5.0975 -0.8063 0.1392 0.1624 1.5014 -0.9501 -3.1075 0.0448 0.3826 -0.098 -0.0994 0.0276 1.1265 1.3472 -0.1491 0.3666 1.2681 -0.9672 1.2316 0.2416 -2.4318 -0.6591 -0.0028 -0.6962 0.2405 0.1184 0.0937 0.135 0.1909 0.7382 -0.6972 0.2241 0.2799 0.2967 0.5919 -0.8434 -0.199 0.4535 -0.6262 0.8126 1.8088 1.8344 -0.5495 2.2494 0.8133 1.2345 -0.2045 -2.5386 -2.912 -0.0545 -1.6693 -0.7282 -4.0374 -1.6894 -0.0227 0.0791 0.1835 -1.204 0.2365 0.3328 1.0937 -1.4569 -0.3124 0.5177 1.3599 -0.455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341C72300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.6507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18334575780527778042 10190206 1 12901539122436731503 10391435 84 18338503188405485776 11103572 155 18267018345980135374 11135609 201 9655305856639638037 11135609 99 18411138060713644341 11181472 205 11024108760031097514 11497681 19 18260547844672803452 117089 54 18264490753500056979 12013929 27 18259423026987014830 12522641 126 18116155644181545612 12522641 68 17174034428449328285 12643181 29 18410854335801889101 12838863 1 17987509477139575583 13690498 29 18186515497876873317 13782708 43 18259980449375554352 13914758 101 9655567523037327116 14040221 310 16370717115305461437 14068700 675 18408045125603837960 14178184 131 18131063870380862247 14202775 3 18270683040723491470 14344974 204 18342740744932371023 14671636 106 18409449207085758106 15064981 113 14056988430140727697 15347591 1 18410292544783671965 15461852 350 18336835204572226284 15467298 65 18044927983374292282 16989713 51 18261109647305526053 16994733 274 10519982652171526596 17324776 126 17769357659441896287 18608769 82 18341328916805092770 19246450 95 17703794730354354455 19303781 99 18041846228817795467 19611394 137 18201719544501820472 20105231 36 17561367258641501294 21362267 20 18339075992069965066 21424621 283 10952051156095402004 21792965 2 18195521485687729382 21795232 338 17632001040755502022 23569943 247 17616254681685278834 24983565 74 18044645405155638282 3711267 37 11671770603572872754 393628 194 9151181952457921131 397830 11 18271233998151867328 437795 163 18409166593879793834 44280117 145 18334295332201121124 44426695 248 15913038888962264700 54039377 194 18186808006613589355 54583773 228 18409453618460646716 636775 8 18341620296245433070 6691757 9 15769482188559154732 6698420 124 12535334702749949108 9953998 17 18202002084351164049 9962374 69 18186522129517095464 9980921 7 11887678347865941675 999808 66 18131347475855977836 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 29.64 4.5 1.4 54.9 1.19 0.92 30.85 -8.03 -9.11 -0.27 -1.36 -0.48 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.7 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 66 20 8 10 60 38 19 25 53 64 45 14 71 55 31 44 21 36 6 72 75 33 2 34 74 48 51 56 30 39 11 27 40 42 59 12 24 35 54 28 68 22 47 26 32 16 65 15 9 23 70 61 29 58 46 17 62 13 73 3 52 43 18 4 63 67 57 37 69 50 7 5 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 34 3 3 0 0 0 0 0 1 3