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28 22 66 2 1 27 2 28 23 67 2 1 10 5 13 16 51 19 2 1 19 16 56 21 22 23 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -6.8784 -6.5556 1.3634 2.2963 0.061 1.4068 -0.0517 1.7727 3.6098 -1.0561 1.2244 0.6481 -0.7099 4.5019 4.3845 -2.2433 5.9641 6.8407 -3.2903 8.3376 -4.4796 -5.5712 -4.8293 8.5056 9.1413 -6.9197 -6.1519 -7.277 -4.0444 2.532 0.2312 1.5804 1.5977 -0.6463 -0.5139 2.0158 2.6556 3.4135 1.0549 0.3888 2.1249 0.5455 0.9333 -0.6591 -1.4324 4.1295 4.471 3.7692 5.2356 4.7462 -2.4183 6.4185 5.9923 6.4298 6.7502 -3.1535 8.7444 -5.6772 -5.291 8.0178 9.5669 8.0911 8.7906 10.2047 9.0468 -7.7073 -6.0347 -8.1928 -7.4987 -4.3108 -3.1337 -6.6656 -7.3776 1.4621 -2.3734 -0.0539 -1.1604 -0.4194 -2.4247 -1.931 1.3786 -1.3693 0.5274 -0.145 2.3912 1.9726 -0.109 -2.5331 0.1666 -0.4031 0.8543 1.1085 0.6226 0.7475 1.7574 -0.6431 -0.0866 1.9231 1.3411 -1.0794 -0.099 -1.4227 -0.9215 -0.2814 -3.0705 -3.0193 -2.4065 -2.1842 1.4153 1.7294 -1.6561 -1.1705 0.4528 0.2202 2.5361 3.3663 2.081 2.7164 0.5947 0.3838 -3.4331 -2.8398 -2.2783 -0.8943 -1.0532 -0.9306 1.5248 1.3923 2.1649 -0.0274 1.8605 2.7439 0.4686 -0.185 -1.0988 2.6076 1.7264 2.4324 2.0132 -1.1354 -0.4036 -0.1658 -2.4516 -1.0595 2.3875 -2.6013 -1.2017 0.6718 -0.3732 -0.9233 -1.1274 -0.9397 -0.9213 -0.7721 -0.1834 -0.7816 1.1682 -0.4896 -1.0765 -0.1744 -0.8139 -0.2748 0.1753 0.249 0.0341 0.5295 0.5418 0.8171 0.8321 1.8766 0.5266 0.2189 0.2301 0.5872 1.5947 -1.972 -2.2087 -0.0713 -1.8402 -1.7083 0.0395 -1.8418 -0.237 0.8574 1.5119 1.5451 1.6724 0.5926 -0.9026 -2.1687 -0.7441 0.5746 -1.1536 -0.9081 -0.1972 -1.8163 -0.1625 -0.5799 1.1349 1.0154 -0.7039 -0.1525 -0.2553 1.905 0.4274 2.685 2.1306 1.8532 1.3063 0.699 -0.4381 0.5775 -0.8597 0.0647 1.6607 1.8126 2.0609 -1.411 0.2049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038FE15B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409728474422742498 10165383 225 18131067143946969552 10483366 6 9439410129432512828 106641 1 18412826910251894818 10670039 82 12607409870929168171 10835480 77 18340486656512526413 11135926 11 15285352916771426811 11315181 36 18202003214560273265 11408170 108 14201664318683477296 11410812 94 17386268954024086415 12516196 113 18409735028115756669 13540713 4 18049438150501426004 13811026 1 18409731742413150994 14251764 18 18408884057824088652 14279260 333 11386353838372658005 14461889 52 18410013239202587986 14849402 71 17988924496015129376 14856354 85 13542456575593306773 15183329 4 9583524213554002580 15301273 46 18341896264662535382 15461852 350 16916779700317691517 15728490 51 18202280338002052607 15849732 13 18343585153056309364 16090146 7 12679184976773411014 17093844 174 18040999523581496745 18603816 31 15285647633343548153 18608769 82 18341891914003011352 21130935 74 18340775827580371939 21150785 3 14045739326982639360 21365058 27 16415764136902646710 21521721 280 18131351882466160222 21792934 111 18337105654003806956 22224240 67 18342174462484364046 23559900 14 18410576189477606553 23576562 1 11743249845276349536 24771293 8 18343867701437630060 4073 2 18340775849629805675 4093350 32 16702026353613850772 437795 51 17703788133257499320 4403749 210 18413666916215009047 5104073 3 18192710047587074344 5758199 1 18060137635321293542 59682541 35 18335983151389975224 9689198 14 16988565701993089912 9709674 26 18189069741029462995 9953998 17 18113899368383339096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 24.72 2.44 1.28 20.71 0.51 -0.23 -6.81 -10.77 0.02 0.5 0.33 0.13 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 16 14 10 5 7 11 12 4 19 13 17 15 9 18 6 3 8 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 6 0 2 2 0 0 1 1