70253497 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 21 9 11 13 20 18 21 11 6 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 34 15 13 14 16 17 15 35 36 19 37 18 38 19 39 40 41 42 43 44 45 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 14 12 35 15 11 36 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 2.216 -3.5696 -6.2796 1.2826 5.9717 7.0339 4.5409 8.4651 3.5225 9.4823 1.1867 -2.5746 -3.6792 -1.2489 -0.0827 -2.7153 -4.9242 -5.0648 -3.9602 -3.2508 -6.3518 6.1397 6.0988 6.8581 6.9155 4.3501 4.4016 8.6404 8.6089 3.6732 3.6333 9.3513 9.3846 10.4988 -1.2591 -0.0197 -1.8819 -5.7863 -3.9999 -4.0474 -2.2976 -3.1637 -7.3894 -5.7325 -6.1162 0.1051 2.3507 -1.5617 2.0623 0.104 -0.9246 -0.4099 -0.4018 0.6343 -1.4818 0.9301 0.211 0.9976 0.8162 0.2119 -1.1711 0.4018 -0.9803 -1.7668 2.8525 -2.9794 0.4041 1.0049 -1.2414 -1.8169 -0.6934 -1.324 -0.0498 0.4552 0.8857 1.5427 -1.8374 -2.3375 -1.0876 1.828 -0.7865 -1.8135 1.0133 -2.8444 2.6088 2.4472 3.9404 -3.2714 -3.4919 -3.292 -0.152 0.1594 0.3038 -0.9496 -0.0457 0.3521 0.107 0.2227 -0.3309 0.5592 -0.5032 -0.2976 0.0301 -0.5163 -0.2488 -0.4232 0.2322 0.1069 -0.2208 1.4553 0.1592 -1.0875 0.5674 1.3878 -0.2754 1.1495 -0.4833 -0.8005 0.8906 -1.3874 0.2731 1.5861 -0.1165 0.4631 -0.9146 0.1701 -0.6955 0.4869 -0.338 2.1654 1.8087 1.3889 0.3515 0.9031 -0.8638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FFBB900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17704068521760522844 10299344 5 18261112968195959942 10411042 1 18267584788247590749 106641 1 13614241516685908647 11315181 36 18408604755573770281 11524674 6 17418370307765892670 12091667 2 16732985284868148292 12236239 1 18260269667613868997 125118 31 10663809794604516762 12741549 16 16630808833672523019 13288520 33 18260265252698478181 13403585 85 17989485208374777224 13668630 136 17385722525749392730 14251764 18 18333733533588253790 14556957 393 15140969400846459942 14729087 3 10447929469160346358 15183329 4 10665223744829097862 15690457 1 18334008415764284850 15716309 27 18411980278415447974 17093844 174 18410852127619084384 17780758 139 18341892965700728321 17844677 252 18343588460234283880 20281389 69 12535354489321539018 21130935 74 18340202987250652434 21267235 1 18261395576099901542 21315759 40 18040437685744971822 21315763 28 18410011048948146976 21792934 111 18272368724791191313 2297311 6 18129959965322827837 23035841 295 18333731308689751198 23081809 10 18113346301983401692 23522609 53 17971221195621183684 23559900 14 18265047123631905409 33532 11 18187360988370351562 4214541 1 18411702071503096373 5104073 3 17773609229727894586 559249 180 18334856113147779495 59682541 35 18201432611059578442 5969126 39 16878218684954268332 67123 10 18408040724606875670 999808 66 17604159202410353947 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 24.19 2.5 0.82 57.65 0.19 0.1 -16.29 5.43 -5.26 0.56 -0.14 0.33 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 816.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 34 56 5 67 57 26 22 18 21 61 20 63 12 55 36 11 37 58 45 17 24 16 62 41 46 28 30 40 6 38 3 42 10 8 35 59 48 70 54 43 2 29 66 9 4 19 33 64 25 52 51 23 31 60 49 15 44 65 39 27 7 13 69 50 14 47 68 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 11 0.71 12 0.03 13 0.08 14 -0.18 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 9 0.28 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 6 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe 6 12 13 16 17 18 19 rings 21 0 0 0 1 0 1 0 1 1