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-5.1336 7.0497 -5.5106 -7.526 8.3205 2.7582 -1.6199 -1.495 0.0181 0.5344 1.7124 -2.9983 0.5846 6.1451 5.8815 -5.0145 7.8605 -6.5154 -5.2049 -4.8681 -7.2737 -8.2954 -7.9521 9.2261 8.4892 8.1847 -0.2032 -0.271 1.7615 -0.4712 -0.425 -0.5623 -1.3048 -1.1824 -0.6672 -0.0976 0.1905 0.2866 -2.6885 -0.5515 -2.5875 0.9246 -0.8399 -3.3299 0.6968 1.6678 0.2988 1.2798 1.298 0.8563 2.1361 1.3566 -1.9731 2.5739 1.8277 -3.2821 0.5026 -3.1236 1.2443 1.4227 1.3053 -1.8573 -4.4068 0.6376 0.911 3.1481 1.8148 -2.2716 -2.6813 -2.1099 3.5651 2.1564 2.7274 1.6907 1.3169 2.8962 -0.9142 1.1173 0.843 0.3065 -1.1431 0.1348 0.1351 0.3036 -0.0366 -0.0539 -0.6955 0.6878 0.3043 -0.4864 0.4728 -0.0459 -0.0781 0.4731 -1.3841 0.091 -0.4108 -0.6328 0.4628 1.4656 0.4993 0.7635 -0.9965 0.1543 -1.3369 0.3084 0.5631 0.6263 -0.7943 0.9051 -0.4035 -0.4501 0.6092 -2.4665 2.5449 0.873 1.3263 -1.3036 -0.218 -1.8737 0.5485 0.8127 -0.8429 -0.7361 -2.291 -1.5318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00674BAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.7863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676211272893277433 10595046 47 18341046312405087475 10669705 176 18412830196429747998 10906281 52 18114191825512486114 11297750 10 16954492760014409710 11315181 36 18187364351218285637 12236239 1 18340484461989687095 13248334 5 18118964685679120442 13631057 29 18341045329053229655 13673619 4 12175620663848619363 13685833 64 9223229650389291570 14251764 18 18187081771343392093 14294032 229 18261103076147845148 14347332 77 11239733959009523098 14394314 77 18340772538342493545 14556957 393 15123243173003620560 14931854 50 17917996057547979312 150020 25 17489588978119814277 15183329 4 18409730668471120261 1577012 14 18335419058305196850 16989713 51 17631162177718998055 16992610 120 18334587862987199566 16992752 21 18271518823873183399 16994733 274 18260544490266707993 18365409 1 18270115854877145719 18608769 82 18338519746438433035 2026 5 12390977592025734348 20511986 3 18263071142480776959 20554085 129 18201707467249320746 21150785 3 17275385417020403821 21298829 104 18335987484727490853 21365058 113 14836115577071356595 21424621 283 18410011044030966970 21585481 151 11097856272311243912 22224240 67 18113898260376890955 23035841 295 9871752394587237085 23559900 14 18131057243873753641 23576562 1 18192996151810783620 24771293 8 18334858320255107021 2748736 6 18334012813377915724 306946 40 17346031295514419088 3411729 13 18260828155497540874 34797466 226 17060337443833740537 3918712 181 18412257342303425824 3986486 107 17775017769576583964 4073 2 18260270741978614211 44249763 50 17631434808851116754 445580 37 18272374186881588109 45377200 153 16271349929832069711 5219985 9 11024110953847282458 5385378 56 18187360992048159906 54039377 194 11095890367454078312 543368 44 18411980235713649205 54583773 228 18411131417591578341 5470011 282 14333406783514979872 5486654 2 18412262848070729322 5718773 13 9943804478166397412 5758199 1 18408323280892127499 5937810 71 17703800197473280105 59682541 52 17132122304045020742 6058803 2 17910667675737899467 6201320 82 17968938557736637469 6371009 1 18260269663324540541 9961470 85 18123184877330512392 999808 66 12463281553702570045 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.98 24.72 2.79 1.1 1.82 1.25 0.1 -18.32 5.76 -1.71 -0.37 1.4 -0.19 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 8 12 11 3 9 4 6 2 5 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.14 10 0.01 11 0.23 12 0.14 13 -0.15 14 -0.14 15 -0.15 16 0.14 17 -0.05 18 -0.15 19 -0.15 2 -0.28 20 -0.14 21 0.14 22 -0.14 23 0.54 24 -0.15 25 -0.14 26 -0.15 27 0.14 28 0.14 29 0.14 3 -0.57 30 0.15 31 0.4 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 5 -0.57 6 -0.14 7 0.05 8 0.1 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 cation 1 4 donor 5 2 5 9 11 12 rings 6 10 14 20 21 23 25 rings 6 11 12 19 22 24 26 rings 6 6 7 8 13 15 18 rings 29 0 0 0 1 0 1 0 1 8