4513040 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 15 16 17 17 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 26 26 27 27 28 28 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 13 14 16 55 20 31 22 30 29 32 9 11 13 15 23 24 10 12 41 14 16 15 42 43 17 18 14 44 45 19 20 46 21 47 25 26 22 22 48 49 50 51 52 53 54 27 56 28 57 29 58 29 59 33 60 61 62 63 64 34 65 66 37 67 35 36 38 68 39 69 70 71 40 72 40 73 74 2 2 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 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 9 7 10 12 41 3 1 10 9 14 16 3 19 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 1.3179 -0.87 0.4417 5.4235 4.9237 -5.6146 2.5488 5.5516 2.2663 0.7681 3.8866 2.9703 1.4428 0.2621 4.1952 -0.0422 3.8795 2.719 -1.5123 4.5382 3.3776 4.2872 5.7207 5.8691 -2.2809 -2.0821 -3.6678 -3.4689 -4.2618 4.2234 4.9049 -6.1556 4.6974 -7.6475 -8.4412 -8.2229 3.9025 -9.8281 -9.6098 -10.4123 2.5568 4.6143 3.9051 3.4557 4.0949 4.0809 2.0235 3.1747 5.7589 4.9374 6.6856 6.9084 5.2165 5.7713 1.3954 -1.8291 -1.4731 -4.2803 -3.8599 3.1383 4.4448 5.7311 4.1588 4.4633 -5.7633 -5.9175 5.753 -7.9969 -7.6077 4.3087 2.8422 -10.453 -10.0649 -11.4922 3.5673 2.1168 -0.5943 -2.3627 -3.6168 0.2006 2.2452 4.412 1.1868 1.0427 2.7567 -0.0838 2.7157 1.9545 3.9324 0.2738 -0.6403 -0.7125 0.254 -1.8273 -1.8995 -2.457 4.8307 5.5193 1.1284 -0.6378 1.1103 -0.6558 0.2182 -4.5255 -3.2824 -0.7364 -5.9114 -0.5807 -1.3248 0.306 -6.8998 -1.1805 0.4505 -0.2928 1.5741 1.9485 3.0593 4.7307 3.6028 -0.1542 -0.2934 -2.3387 3.9757 5.5237 5.336 5.8399 6.385 5.2032 -0.4513 1.8276 -1.3231 1.7937 -1.3766 -4.4751 -4.2842 -3.6235 -2.7942 -4.1509 -0.5566 -1.7653 -6.1204 -2.0174 0.892 -7.8875 -6.7457 -1.7587 1.1421 -0.1801 -1.9852 -0.9866 2.1499 1.6502 -0.7796 0.5859 -0.4507 -0.0012 0.5276 0.454 -0.6852 0.1854 -1.1298 -0.5913 0.2302 1.1845 1.0843 -1.0335 1.0269 0.7638 -1.354 -0.4552 -1.3942 0.9029 1.7733 0.1368 1.6243 -0.0122 0.7316 -1.627 2.6088 -0.3444 -1.3399 -0.3848 0.481 -1.2881 -0.9152 0.443 -1.3259 -0.4603 1.5116 -0.5583 -1.737 0.0805 1.2723 2.0357 -1.7556 -2.3261 -2.0762 -1.7224 -1.5254 0.7701 0.7414 1.9475 2.2576 2.4716 -0.4469 2.2061 -0.7217 -1.4672 -2.673 3.2385 3.2438 2.1099 -1.3543 -0.0433 -1.4919 1.1905 -1.9653 -0.7258 -0.7486 1.1174 -2.0288 -0.4896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044DD1000000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.7606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11181472 205 18342183263326716609 11607047 191 17913199052475283744 14118638 360 18201731677853640177 14400156 350 18262235642635922980 1577012 14 18201451285619976049 18365409 1 17547576337285712596 21133410 58 18410852136626549839 3633792 109 18409732880943767353 4017518 198 18122642793403836292 4093350 32 18336540624912252449 4149490 64 18261392312373299715 4516262 110 18267869556399639997 45266715 3 17894629270815211136 45270241 37 18410579521913260141 70251023 43 18338520729452517970 9555976 147 16986604044452717739 9831232 110 18410854318290048695 9962374 69 18342173358314220338 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 778 25.66 7.76 1.79 87.49 5.63 0.48 5.75 -4.34 -29.46 -3.48 -1.42 0.53 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1669.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 9 47 31 58 62 36 59 25 29 52 66 44 45 32 24 4 64 37 17 16 10 6 56 5 53 12 42 28 18 8 65 13 51 27 46 43 61 26 50 48 39 21 19 22 14 63 35 3 54 60 11 23 55 33 15 38 30 49 20 34 1 41 40 57 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 56 1 -0.57 10 -0.12 11 0.3 12 -0.14 13 0.63 14 0.56 15 0.27 16 0.05 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 0.08 21 -0.15 22 0.08 23 0.27 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 0.42 31 0.28 32 0.42 33 -0.29 34 -0.14 35 -0.15 36 -0.15 37 -0.3 38 -0.15 39 -0.15 4 -0.36 40 -0.15 46 0.15 47 0.15 48 0.15 5 -0.36 55 0.45 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 0.58 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 7 9 10 13 14 rings 6 12 17 18 20 21 22 rings 6 19 25 26 27 28 29 rings 6 34 35 36 38 39 40 rings 40 1 0 1 1 0 1 0 1 3