70241402 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 8 8 8 8 8 8 8 8 8 8 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 2 2 3 4 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 13 14 14 17 17 18 18 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 29 29 29 30 30 30 11 19 12 34 13 15 37 15 16 40 16 23 29 19 28 30 12 13 15 16 31 14 17 18 21 32 22 33 20 24 25 23 35 23 36 26 38 27 39 28 41 28 42 43 44 45 46 47 48 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 1 13 12 15 2 1 12 2 11 16 31 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 46 47 48 0.6408 4.0614 2.6823 3.6973 1.7583 1.5146 3.7827 -1.4143 0.3735 -5.4002 2.0302 2.7174 1.9832 1.0857 2.4483 2.7664 0.1057 1.2253 -0.0551 -1.4636 -0.7343 0.3854 -0.5945 -2.1904 -2.0599 -3.5131 -3.3826 -4.1092 -2.394 -5.9472 2.27 -0.012 1.9984 4.5079 -1.4734 0.5038 3.948 -1.739 -1.5215 1.5284 -4.074 -3.7847 -2.9565 -1.9297 -3.1121 -5.9877 -5.418 -6.9801 0.8003 1.351 -0.98 -0.2961 0.4978 3.346 3.4584 -5.1102 0.9543 2.3145 0.4594 1.6717 -0.8342 -1.9622 0.2244 2.9177 -2.3968 -2.5853 1.018 1.3586 -3.4547 -3.6431 -4.0778 2.1963 0.842 2.5175 1.1632 2.0009 -5.5035 1.7518 1.9863 -1.9207 -2.2995 1.0419 -3.7414 -4.13 -0.4247 2.6094 0.1764 4.1399 3.1712 0.7252 -6.3361 -5.8768 -4.6996 0.6585 2.1048 2.1062 0.2238 -0.9603 -1.7999 1.6104 2.4615 0.5444 0.6546 0.6103 -2.0574 0.313 0.0407 -0.6247 -0.7958 -0.4244 1.4869 0.242 -1.3168 0.8157 -0.9156 -0.5923 -0.9693 1.1634 0.2708 -1.4385 0.558 -1.1342 0.8623 0.0163 -0.3496 1.5046 -1.5682 -2.2867 1.519 -0.1537 -1.7096 2.1276 2.55 -2.3367 1.2278 1.1204 -1.7965 1.7695 0.0853 -1.2687 -0.544 1.4515 2.3963 1.5848 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FCC7A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.1051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.186 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17186987134922121280 1100329 8 18410568453951342942 11135609 149 16607112983246038189 11421498 54 17693396446519948668 114674 6 17900833652170658995 11582403 64 15439252546995573012 12156800 1 17688909691591030437 12160290 23 17982140599396869093 12788726 201 17907562980563940275 13004483 165 17330544857648837752 13140716 1 18410007732563767325 13149001 5 18128561335024169190 13533116 47 17908427949256637593 13540713 4 17914910966145811908 13911987 19 17831616118047291310 14863182 85 18120657937610726182 15422964 175 17255951282669422574 17138139 8 17625777851960162159 20775530 9 17038948344182473963 2255824 54 18198622133751040965 23419403 2 16694479425511709356 23558518 356 18122340439667621556 23559900 14 17611188157087520821 238 59 18268161863546758211 23845131 108 18339918320559300585 283562 15 17470435696613712648 3178227 256 18265063435410812976 35225 105 17843962782790621667 5309563 4 17762898767282782471 57527573 199 17416942059230478816 613672 6 16965749457127668551 6442390 28 18410018757897680045 653340 110 18195815291577817635 7399639 24 18261393313254127773 81228 2 17759237788393441556 9777508 108 18268153243478900945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.69 7.58 6.67 1.66 13.65 10.78 0.16 -7.21 2.27 -2.3 0.24 -0.34 -0.25 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.122 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 47 44 62 57 90 66 33 83 41 40 25 52 54 60 82 79 13 46 12 73 38 78 20 89 6 68 71 58 11 85 34 45 28 70 42 86 37 59 49 36 17 15 61 43 64 88 16 77 84 22 76 7 51 9 23 14 39 69 74 56 29 87 24 27 65 19 21 8 48 26 80 30 53 50 5 63 3 67 4 75 10 35 32 31 2 81 72 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.43 10 -0.36 11 0.4 12 0.34 13 0.42 14 0.09 15 0.66 16 0.66 17 -0.15 18 -0.15 19 0.63 2 -0.68 20 0.09 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 30 0.28 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.65 40 0.5 41 0.15 42 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.36 9 -0.57 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 14 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 5 15 anion 3 6 7 16 anion 6 14 17 18 21 22 23 rings 6 20 24 25 26 27 28 rings 30 2 1 1 0 0 0 0 1 1