5095821 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 9 9 9 8 7 7 7 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 6 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 27 28 29 29 29 11 44 8 13 31 23 24 41 14 28 9 10 30 11 12 17 18 14 16 32 19 20 15 16 22 33 23 34 24 35 21 36 25 37 26 29 27 38 39 40 26 42 43 28 45 46 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 8 5 9 10 30 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 -6.2428 -4.6816 -5.0071 2.0173 -0.3554 -0.9489 4.7008 0.1677 1.6307 -0.2379 2.5123 2.1114 -1.6765 3.8788 4.3599 3.4734 -0.5925 -0.2303 -2.6328 -2.1597 -3.9832 5.7355 -0.9545 -0.6017 -3.51 -4.4217 6.585 6.022 -4.9582 -0.3132 0.2718 1.4446 3.8396 -0.5985 0.0562 -2.3547 -1.4646 6.1524 -1.2524 -0.6312 -1.2181 -3.8515 -5.4693 2.7578 7.651 6.6367 0.7094 0.335 -1.0721 0.9021 0.9881 -3.8423 1.0887 -0.1085 -0.0096 -1.4636 0.4962 -0.4273 1.3291 0.5966 0.1706 -0.3381 -2.4727 -1.6151 0.6498 2.3802 0.9986 0.2713 -3.6889 -2.8529 2.7289 2.0382 0.7781 1.1694 0.2609 0.0077 1.4743 -0.8236 -0.6679 -2.3474 -0.8306 -0.1609 2.9316 -0.0447 -4.5538 -3.0893 -4.7442 3.5383 2.3246 1.2224 0.863 1.5731 -0.9379 -2.3962 -0.7705 1.583 0.5476 1.321 1.0731 -0.3021 -0.5853 0.287 0.3732 -1.8201 0.5685 0.127 -1.1288 -2.0931 -0.5716 1.6502 -0.229 1.3893 -0.207 -1.3771 -0.0102 2.1555 1.4113 0.6133 -0.4042 0.7935 -1.0605 -1.2834 1.1766 -2.5808 -3.0629 -1.6484 2.3401 -0.8945 2.0198 -2.3305 -0.5866 3.2101 1.713 2.05 0.6441 2.1268 -0.5793 1.5913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004DC18D00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.79 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18340219479677285598 11434127 23 18202281377537210389 11828532 37 17688303908810831743 11991303 11 17822300114453826203 121448 382 18410016537568120355 12236239 1 17095522933204841660 13052359 8 18187368782770571283 133893 2 17608370143029224939 13540713 5 17982161224652847953 13583140 156 16805898384313956552 13673619 4 14692276392505518629 13911987 19 17895203198768656109 15849732 13 17240481407991722870 173720 79 18113893866667603714 17980427 23 13623541160073806635 200 152 14979962462708265676 20197701 30 18187358805429582531 20567600 347 18337393734260852267 21033648 29 18114449098887320780 21033650 10 17699884785248746668 21796203 349 16898530835101439155 22122407 14 16370734711834491613 22393880 68 18056481651616347429 23559900 14 18129654339476213768 23569917 315 18187651279702196050 24893989 43 13134717020311788656 3380486 145 17554896842142251547 3633792 109 18115294567245637222 4015057 19 17846501473893831688 4258327 124 17677909005104950524 4409770 3 18189907576915936483 469060 322 17750818673942215499 513202 73 10447111461978271668 5283173 99 18131635582146025436 59755656 520 18333723632823999663 6691757 9 18334298678111864226 7226269 152 18339078297579997131 9981440 41 18201723951022559118 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.17 13.08 3.22 1.87 6.9 3.35 0.18 -8.45 4.6 -3.35 -2.01 -0.23 0.42 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 43 84 38 100 71 96 37 103 80 95 75 105 99 92 65 86 97 90 78 52 45 94 46 76 60 55 12 64 7 88 81 89 50 49 62 85 73 98 68 104 10 91 102 79 32 29 67 58 66 33 101 23 27 28 53 56 59 51 36 22 87 82 19 26 40 69 77 63 39 16 93 20 31 9 70 74 30 47 21 18 83 48 57 61 17 2 54 41 4 8 72 3 34 44 1 42 6 25 13 11 24 35 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.34 10 -0.14 11 0.08 12 -0.15 13 0.1 14 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 0.21 24 0.21 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 1.16 3 -0.34 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.46 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.87 6 -0.18 7 -0.62 8 0.66 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 6 13 19 20 21 25 26 rings 6 6 10 17 18 23 24 rings 6 7 14 15 22 27 28 rings 6 9 11 12 14 15 16 rings 29 1 0 1 0 0 0 0 1 3