60538296 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 16 9 8 8 8 8 7 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 5 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 3 4 8 13 25 19 22 11 11 14 33 9 10 11 12 15 28 16 29 30 31 32 17 18 16 34 35 20 36 21 37 20 21 38 39 23 24 25 40 26 41 27 27 42 43 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 -4.4122 5.8632 -3.4479 -5.7216 3.8446 -2.3586 -1.3797 -4.6578 -3.6899 -5.8513 -2.4316 -3.9154 -3.6332 -0.0502 -6.0769 -5.1089 0.3456 0.8628 2.5677 1.6547 2.1718 4.8704 4.8493 5.9252 5.883 6.959 6.9378 -6.6178 -3.1692 -3.4657 -4.2984 -2.6797 -1.5811 -7.0052 -5.2844 -0.3023 0.5653 1.9587 2.855 4.0511 5.9465 7.7803 7.7425 -1.6679 2.8259 -2.0703 -2.2994 -1.4302 0.0468 0.3013 0.0618 0.8975 0.6004 0.3718 2.2719 -1.8964 -0.1387 1.9749 2.8106 -0.5751 -0.1361 -1.006 -1.0087 -0.5697 -0.6647 0.723 -1.2818 1.4935 -0.5111 0.8766 -0.0267 2.9342 -2.9664 -1.521 -1.3689 0.6088 2.3948 3.8808 -0.6069 0.1964 -1.3478 -0.5787 1.228 -2.3622 -0.9915 1.4768 -0.3737 -0.0595 0.6388 -0.4215 0.7254 2.0044 -0.1131 -0.2602 0.2969 -0.7409 0.8095 0.3731 -1.955 0.1003 -0.6647 -0.1078 1.3647 -0.9541 0.52 1.5746 -0.7443 0.1966 0.337 -0.4758 -0.1952 -1.008 -0.8676 -1.1872 0.8049 -2.0961 -2.735 -1.9739 -1.0625 -1.0409 -0.0489 2.229 -1.9453 2.5613 -1.5895 0.8743 -0.5882 -1.5316 -1.2817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BBDB800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.5688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13479143388703354262 10076449 9 18413105092370901691 10366900 7 16343695505004599339 10595046 47 18409164411281851554 10906281 52 16950861249295820530 11089746 13 18260268538791493322 11315181 36 17989208144307977755 11991303 11 17274815891635590366 12236239 1 18261108556368059879 12821665 9 18336265751220842669 13533116 47 17241039891474672890 13685833 64 10952045646285116600 13690498 29 18201711916756148807 13782708 43 13973967580356326732 14251764 18 11312047760731565722 14528608 73 18408041819127340490 14856354 85 15984555523685935879 14933364 13 18411421700359088204 15183329 4 18272373040631936744 15348495 7 10665239163213174606 17844677 252 18342745126162021708 17980427 23 17967822651611017095 20511986 3 17968648337910299629 21641784 216 16773526486129206464 21792961 116 17561086869479242918 2303208 19 16773790424485096314 23081809 10 17967810531535359586 23516275 100 18189892188275903900 23559900 14 18201708575107906409 23569914 2 17691634109971158992 24771293 8 17822576109885444860 2838139 119 18334577966897680952 300161 21 18040433265627525299 328310 630 17531258269910549908 34797466 226 18130515184018455684 394071 54 16298677165800274500 4073 2 18114187445078724994 4169191 19 16806180981015480724 4340502 62 11097865099207028000 44317340 157 18059855108278374064 497634 4 18409727357277714565 504579 68 18410002226246649006 5265222 85 18273210941280087671 6328613 192 18409166584583003373 7226269 152 14851605483623931212 77296 10 18342178929097553236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.76 19.81 2.45 1.3 16.46 0.84 0.15 5.76 -6.01 -2.71 -0.33 -0.26 -0.43 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 84 15 21 57 98 65 87 78 92 49 47 51 62 38 77 28 10 79 70 93 40 95 12 76 72 58 23 54 74 50 71 42 14 85 96 27 68 53 101 43 32 75 67 4 9 88 37 83 19 89 80 90 52 66 29 81 24 25 48 22 13 64 100 45 86 7 6 34 69 82 59 73 5 33 94 91 18 36 8 31 63 39 3 60 35 46 26 44 99 61 20 2 30 97 56 11 17 55 41 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.2 10 -0.15 11 0.54 12 -0.15 13 0.11 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.65 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.17 6 -0.57 7 -0.55 8 -0.01 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 14 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 8 9 10 12 15 16 rings 27 0 0 0 0 0 0 0 1 2