51409439 -OEChem-04242418153D 41 44 0 1 0 0 0 0 0999 V2000 1.0626 0.9794 -1.3991 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -1.2575 -0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -1.1407 2.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 0.3180 1.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 1.0617 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7193 0.9782 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 1.5082 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -0.0585 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -0.5116 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 1.9466 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.0535 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 -1.4217 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 2.2532 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 3.1207 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 0.1809 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 3.4228 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 3.8604 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -0.9923 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -2.6966 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -1.1365 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 -1.9750 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -1.8380 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -3.5424 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -3.1130 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 2.0525 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 0.7580 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.9577 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -1.1297 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.0685 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 1.9938 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 3.4646 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 1.1063 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 3.9946 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 4.7677 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -0.0067 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -3.0458 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -1.4373 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -3.0488 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 -1.5045 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -4.5352 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -3.7717 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 51409439 > 0.6 > 3 39 33 15 31 26 27 35 40 19 29 16 32 5 13 4 18 28 20 6 34 36 38 24 7 30 21 37 8 12 10 14 17 9 11 25 1 23 2 22 > 36 1 -0.33 10 0.1 11 -0.04 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 3 -0.57 30 0.15 31 0.15 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 -0.48 40 0.15 41 0.15 5 0.41 6 0.06 7 0.12 8 0.57 9 0.44 > 3.8 > 6 1 2 acceptor 1 3 acceptor 5 2 11 15 20 21 rings 6 12 18 19 22 23 24 rings 6 7 10 13 14 16 17 rings 7 1 4 5 6 7 8 10 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0310721F00000003 > 76.4738 > 30.458 > 10305334 12 12296479824024673133 10871710 139 18334864878733276039 11552529 35 18273220776886908232 11578080 2 17988634216576891280 11720765 8 17983844868975969005 12035759 4 17968647238029185849 12156800 1 16479034300741263111 12160290 23 18188758445214381345 12422481 6 17907615486987235363 12553582 1 18120111712265028894 12633257 1 16987741093556960395 12788726 201 18334849498407546267 13004483 165 18340199790686993863 13681431 1 17903349656454380669 14251751 93 18117844300213652168 14251757 5 18334849520336115727 14863182 85 16831206088616586049 14910302 57 18272922817762191546 15475509 8 18341884239234531687 15849732 13 18339938077746005163 17357779 13 18341882039214049030 1813 80 18265329697618811427 20602899 9 17985262976471169945 20775530 9 18055349394984372742 21344244 181 17984134864713893661 22620623 9 18339369565329906740 23114952 82 17397538088560812695 23419403 2 17346016957488687080 23557571 272 18194379277340664392 23559900 14 18200587115938888864 238 59 16672157879010196589 25222932 49 14829921181932226063 26353 1 18116706507579440029 3027735 51 18200025136653591711 3298306 158 17325497600913550694 38695281 34 17689716355237565661 4280585 95 18265319793788145586 44062 13 18194972846706996670 46194498 28 17538829692006225335 463206 1 18121221149446980550 6913067 236 18125708227062605216 7399639 24 17912907655675128744 81228 2 18335413608282206425 > 481.04 7.68 4.64 1.59 9.61 1.6 0.35 -5.87 -2.59 -5.38 -1.76 -0.43 -0.06 -0.59 > 1039.874 > 263.3 > 2 5 10 $$$$