54742344 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 10 35 11 15 38 24 7 11 12 26 8 13 10 14 10 11 15 18 19 16 27 17 28 22 17 29 30 20 31 21 32 23 33 23 34 24 36 37 25 26 39 40 1 1 2 1 1 2 1 1 1 3 1 2 1 2 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 15 3 9 22 36 24 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 37 38 39 40 1.9435 -0.2189 1.9183 2.2337 -1.2833 4.7533 -1.2544 -0.1646 0.9515 0.9401 -0.222 -2.4555 -2.2397 -0.1262 2.0376 -2.1848 -1.1334 -3.6845 -2.3667 -4.825 -3.507 3.0758 -4.7363 3.2117 4.6373 4.6996 -3.071 0.6979 -2.9626 -1.0839 -3.7709 -1.418 -5.7814 -3.4384 2.6274 3.9017 -5.6241 2.6967 5.1241 5.1664 -2.3557 1.8951 0.4902 1.0349 0.1077 1.0422 -1.2669 -2.0623 -0.1561 -1.4657 0.7114 0.8898 -1.8425 -3.4196 0.4837 -3.1863 -3.9793 0.5085 2.0316 1.2692 2.7922 1.0249 2.4109 1.0212 0.9982 1.0228 -1.2623 -4.0651 -3.6066 -5.0253 -0.3687 2.3367 0.9744 3.6802 -1.8882 1.4611 3.0034 0.9418 0.0907 1.8693 1.295 1.2472 3.3624 -0.8868 0.2089 -3.2872 -0.1978 0.1921 1.2751 0.9604 0.8964 -0.0562 -1.0265 -0.1875 1.9917 -1.3994 -0.9696 0.482 -0.8524 0.2238 -1.1104 1.3459 -0.5724 -0.1445 -0.662 -2.1282 -1.417 0.1082 -2.0302 -1.2562 1.1183 -1.2867 0.6457 -1.732 1.8022 1.8997 -0.7731 3.7321 -0.2885 -0.2605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03434D4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.7361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272104781258864649 10190108 129 18122366806915710715 10674148 151 16772688619471424048 107951 10 18342468053189667439 11578080 2 17414725559489183312 11640471 11 17749663078014251036 12160290 23 18198606921441271219 12293681 25 17060344050247737758 12553582 1 17905869724378941323 12788726 201 17975967988241757601 12895836 83 18335711571606893092 12895837 130 17825409611290251604 13140716 1 18055322818027042379 13149001 5 17917428786667742376 133893 2 17833848078947554433 13583140 156 16590812843564884771 14022347 108 17688576578296885595 1454969 45 18336833078616090871 14790565 3 18200033928414749289 15163728 17 18117860814289585413 15475509 8 17983865768065960975 16752209 62 18268411603068406955 16945 1 17980453952950221667 17899979 19 17902241010133390470 19591789 44 18271230648050865787 20642791 178 17908432346226579656 20693207 138 17701832200608208380 20739085 24 17263842486623680763 21285901 2 17341234240737560575 21344244 181 17275098466662109143 21641784 216 18191566731566826039 21756936 100 17531819072860513376 22149856 69 18197767818872755309 22182313 1 17345183605158219746 22620623 9 18199757018840152302 2334 1 18126538259103855443 23419403 2 17401829172631994715 23557571 272 17843675801819052488 23559900 14 17833819487798696345 312425 83 18119557520472936612 350125 39 18269818879310390691 3729539 64 17985288282297230510 458136 41 18199470965950342011 474 4 16515691043553932124 484985 159 16913175505449596318 57527293 21 18041288652142333329 58260988 647 16056614152789422597 633830 44 17240206547470447520 7288768 16 16154853403892712772 7808743 9 18338784736576294144 81228 2 17909247415525014851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 8.49 3.99 2.23 2.38 4.31 0.05 -7.98 4.77 -3.54 1.54 3.59 -0.71 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 18 28 29 27 30 24 26 11 25 14 15 2 21 7 22 10 16 9 23 4 6 5 17 3 12 8 13 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.53 10 0.05 11 0.62 12 0.12 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.49 25 0.26 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.45 4 -0.57 5 -0.29 6 -0.56 7 0.12 8 0.03 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 6 12 18 19 20 21 23 rings 6 5 7 8 9 10 11 rings 6 7 8 13 14 16 17 rings 26 0 0 0 1 1 0 0 1 18