17374782 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 10 37 20 26 18 25 7 18 34 19 25 40 25 41 9 10 14 12 15 11 13 18 13 28 29 16 30 17 31 17 32 33 21 22 23 24 23 35 24 36 38 39 27 42 43 44 45 46 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 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 46 -2.8757 7.4438 -1.3986 1.0519 -0.9607 2.5805 0.3525 -5.0114 -5.8255 -3.6846 -3.1678 -5.2888 -3.9683 -5.5481 -7.1524 -6.8686 -7.669 -1.7927 3.8165 6.2546 3.8636 4.9887 5.0826 6.2078 1.3165 8.6129 9.6403 -5.8969 -3.5822 -4.9507 -7.7964 -7.2717 -8.6969 -1.2663 3.0005 4.9645 -1.9869 5.1145 7.092 2.6237 0.5638 9.0175 8.4016 9.8893 9.245 10.5563 -1.396 -1.3259 1.0619 -0.3177 1.543 1.374 1.8567 -0.7717 0.2183 -0.4582 0.8131 1.4927 1.7867 -2.0461 -0.0953 -2.3402 -1.3667 1.1473 0.6883 -0.6652 -0.68 1.3798 -1.3567 0.7031 0.8508 -0.5798 -1.5162 2.2694 2.7835 -2.8304 0.65 -3.3298 -1.5964 1.6088 -1.2831 2.4448 -1.041 -2.4227 1.2728 2.3689 2.8236 -0.1174 0.1968 -2.3169 -1.997 -0.9783 1.0634 0.1573 1.7533 -0.5565 -0.4696 0.0019 -0.2177 0.1457 -0.4544 0.4827 0.2316 -0.6997 -0.3585 0.3911 -0.7914 0.0497 -0.5404 0.5775 0.0399 0.1174 -0.2273 0.346 -0.1887 0.3848 -0.2824 -0.1782 -0.7776 -1.1589 -0.5563 0.8508 -1.2534 0.2448 -0.8059 -1.4351 -0.4711 0.5625 1.2233 -0.3974 0.6546 0.2081 0.0021 0.7289 -0.9241 -0.0733 -1.6785 -1.0376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01091E3E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.3912 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.366 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 10737283554273662631 10369192 42 8214147352260735281 106641 1 11167942490151720013 10670039 82 14273727439689667663 11135609 99 18342458179354973406 11315181 36 18413392024974731257 11578080 2 16589685887866688831 11719270 70 18342737416648707646 12166972 35 18410293648537097321 12516196 113 18343299283953891657 12741549 16 17131832084842443817 13540713 4 15337457582842876865 13668630 136 18412262822622652980 13885169 127 18409445860895167669 14178184 131 18058446676728046935 14848160 23 18413106169057408505 14849402 71 12966546712922488362 15183329 4 16732978726015029481 15419008 91 18263902449758965109 15461852 350 18334581226735245196 15510794 2 18411979162156402712 15690457 1 18201716262946333158 16990366 60 17841160948845990662 1818759 1 18201726145845455438 18603816 31 17489017289142680143 18681886 176 18335978740142025152 19377110 9 15554453980795759885 2026 5 18413106169648882543 21267235 1 18409731772150718569 21360443 120 17022901224734576458 21623969 137 17917996070226931998 22224240 67 13614522969903011117 23389318 12 18261402165734865828 23559900 14 18264763436942359225 23576562 1 15069201106672154031 3004659 81 17967810574068326872 3711267 37 8214139707288403310 5718773 13 18341047545018776327 5758199 1 12751239216051854316 58083652 198 15913034440004243689 59521660 218 16773220903585121640 59682541 35 17703784839081036082 6138700 20 18334574655562207339 67123 10 18410012144470743228 9689198 14 9079119976782366528 9953998 17 12679461997937574645 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 28.35 2.11 0.87 35.03 0.28 -0.13 16.51 4.79 -1.69 0 -0.42 -0.05 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 31 15 2 11 14 24 4 7 9 27 5 20 28 16 29 30 17 8 25 34 33 32 19 18 26 21 3 22 12 10 23 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.53 10 0.08 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.12 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.69 26 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.37 5 -0.43 6 -0.55 7 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 19 20 21 22 23 24 rings 6 8 9 10 11 12 13 rings 6 8 9 14 15 16 17 rings 27 0 0 0 0 0 0 0 1 21