5373773 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 8 8 8 8 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 18 18 18 5 8 6 17 11 18 17 6 19 20 21 22 9 10 12 15 23 24 13 25 14 26 13 14 16 27 28 29 30 31 32 17 33 34 35 36 1 1 1 1 1 1 2 1 1 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 1 12 7 27 16 33 17 2 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 -5.0642 -2.7316 5.6611 -1.7248 -5.0734 -4.0152 2.0253 -6.0243 3.2135 2.0591 4.4693 0.7516 4.4355 3.281 -5.9667 -0.4525 -1.681 6.8376 -6.06 -4.8499 -4.0223 -4.2082 -5.8059 -7.0267 3.2059 1.1619 0.8074 5.3197 3.3019 -4.967 -6.1714 -6.6952 -0.5723 7.6921 6.9705 6.8521 0.7654 -0.7263 1.4686 -2.6403 -0.3802 -1.3554 -0.5085 1.7261 -1.2376 0.8847 0.8199 -1.202 -0.5734 1.549 2.9173 -0.6783 -1.4916 0.6624 -0.8555 -0.0677 -2.2533 -1.6303 2.0494 1.2843 -2.3242 1.4943 -2.2266 -1.2006 2.6347 3.3639 2.6102 3.6786 0.3263 1.342 0.0925 0.0212 0.1334 -0.3071 -0.1599 0.5055 -0.7097 -0.2312 0.1561 -0.2831 0.1071 0.0989 -0.0565 0.2672 0.0007 -0.0075 0.6494 -0.0529 0.0945 -0.2049 -0.6808 -1.7364 -0.8588 0.8123 -1.307 -0.2557 0.1491 0.1538 0.6291 -0.0328 -0.0473 0.6431 1.6804 0.3568 -0.4427 -0.2874 0.7209 -1.0928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051FF4D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.3404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 9583519781965353134 10730089 173 18272089388117395385 11089746 13 18342450491305224492 117890 112 18411135844388972614 12107183 9 18192141603622162011 12670543 26 18273501173921597998 13073987 5 18334575759026281547 13167372 99 18410572860123383216 13785724 45 17689147920564123562 15048467 5 18408039623882055014 15183329 4 18410569574278086409 15501527 16 18409168805613345131 15778101 99 18411140234325622959 17780758 139 11891327639558289639 17844677 252 18264496250777977515 17959699 21 18412261761465161113 18222031 100 13542465362974938882 20281389 69 18408039611239941145 20526848 3 18409169892034790965 20621476 66 18411704262052325361 20645477 56 17894904161391012351 20645477 70 18343867710666082654 21054139 6 11312059841994833436 21421861 104 17677316226898836794 22289505 5 18202846556725999720 23402539 116 18272646895909292630 23402655 69 18413103987425005822 270888 7 18338516319080735257 2838139 119 18342735247515967781 29717793 49 17775011189517199582 3545911 37 18336264651593326170 465052 167 10881395422888288720 49783359 22 8862942784238225735 5104073 3 17967246511671020875 59124914 9 18408602556571295881 6328613 192 18334861662140602700 633830 44 18339073801235048399 636775 72 18341045341400380072 7062679 6 18409452475149928941 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 346.95 17.31 2.45 0.68 5.48 0.64 0 12.15 1.21 3.39 -0.4 0.31 0.02 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 698.572 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 204.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 85 15 78 76 12 65 86 3 23 46 36 70 45 28 60 71 73 47 69 58 80 17 33 51 31 54 20 32 84 39 52 25 9 74 75 50 11 53 56 2 55 7 89 44 38 82 19 37 8 35 22 77 83 24 40 16 81 61 43 48 42 41 79 18 67 90 34 88 66 26 21 87 6 49 63 4 30 10 13 5 27 72 57 14 29 68 64 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.15 11 0.08 12 -0.18 13 -0.15 14 -0.15 16 -0.14 17 0.71 18 0.28 2 -0.43 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 33 0.15 4 -0.57 5 0.28 6 0.28 7 0.03 8 0.28 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 7 9 10 11 13 14 rings 18 0 0 0 1 1 0 0 1 1