68606139 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 17 17 9 9 9 8 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 15 17 17 18 19 20 21 22 22 22 23 23 23 24 25 26 26 28 28 28 29 29 29 15 20 19 25 25 18 23 16 25 24 28 27 29 27 12 16 22 14 14 17 19 15 16 18 30 20 21 21 31 32 33 34 24 35 36 26 37 27 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 24 8 23 26 27 38 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 -2.1447 2.308 -2.7139 -6.3611 -4.2934 2.1001 -5.1422 4.5057 6.5216 6.8292 -4.6177 -3.6588 -1.4978 -2.7109 -3.0617 -4.3094 -0.2717 0.9092 -1.5432 0.8638 -0.3624 -5.8302 2.4359 3.9257 -5.1212 4.6471 6.1186 4.547 7.9286 -0.2318 -0.4146 -6.4311 -5.5601 -6.3846 2.0515 1.9688 -4.8404 4.1552 5.1147 5.0457 3.5393 8.4775 8.2623 8.117 1.5752 -3.7101 -3.2092 3.1208 3.6822 -0.9606 1.883 -0.6334 2.5395 0.6697 -0.2116 -1.1526 -1.3839 -0.6473 0.6064 0.8625 -0.8231 -1.5348 -2.6565 -2.8074 -3.3682 -0.4111 0.2689 0.3549 2.6178 1.3367 1.4383 -0.2478 2.802 0.1611 -4.3586 -1.1655 -0.7547 0.527 1.0893 0.35 2.0096 2.1018 -1.0049 0.7165 -0.2128 1.9693 2.9748 3.7049 -1.1618 -0.4996 -0.722 -1.2197 -0.8478 0.7044 0.2498 -0.8448 1.035 -0.2834 1.1788 1.2117 0.1977 0.4178 -0.1176 0.3967 0.5552 0.3429 -0.3719 -0.2266 -0.5838 1.9382 0.0752 -0.0737 -0.988 0.4894 0.3437 -2.2043 1.0088 1.0171 -1.0287 1.4244 2.9402 2.0119 0.6927 -0.9149 -1.8539 1.0836 -2.754 -2.351 -2.632 1.4589 -0.0189 1.5956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0416D8BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334297612611659192 10165383 225 18201727284017051067 10369192 42 17917440855868273835 10411042 1 17332802159137515366 105312 117 18410571794734260167 10864689 126 18338797819590314884 12107183 9 18264192653147691786 12403259 118 17822017531522564245 12403259 415 18411146809509168086 12422481 6 17749112149484251164 13540713 4 18191037720477145155 13540713 5 18267280123841596746 13911987 19 18059851732597323849 14950920 106 15719680964709320720 21033648 144 18273498987292796303 21033648 29 18334581221849537781 21133410 32 15050026775588649732 21859007 373 18335417916651167420 23522609 53 17272285740431993849 23559900 14 17976539408420112187 23569914 2 17680112267113617293 2838139 119 18337666417201897463 44249763 50 18129376159066122164 5104073 3 18041849389765532771 5283173 99 18199749314385968626 6327066 14 18410002230668443837 7808743 9 18410851096647208650 7970288 3 9151173164548423808 9980921 52 11388382480988917481 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.42 17.6 4.42 1.34 18.68 0.91 0.16 -20.97 -3.08 -1.46 1.23 -0.44 -0.34 3.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1124.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 28 81 46 12 72 45 70 31 75 16 35 22 66 10 6 83 29 84 25 68 52 73 42 41 78 8 63 30 38 5 82 36 27 69 62 18 61 57 39 48 67 47 64 3 56 11 32 14 79 26 21 53 80 44 59 76 50 60 43 13 17 2 20 23 49 24 51 54 74 19 40 58 9 71 7 15 33 4 55 34 65 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.12 10 -0.57 11 0.31 12 -0.71 13 0.05 14 0.23 15 0.12 16 -0.09 17 -0.15 18 0.08 19 0.19 2 -0.18 20 0.18 21 -0.15 22 0.26 23 0.42 24 -0.06 25 0.96 26 -0.14 27 0.71 28 0.28 29 0.28 3 -0.19 30 0.15 31 0.15 38 0.15 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.36 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 12 14 15 16 rings 6 13 17 18 19 20 21 rings 29 0 0 0 1 0 1 0 1 1