60193744 -OEChem-05112401223D 63 68 0 1 0 0 0 0 0999 V2000 -4.8769 -0.3774 -1.5855 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 5.1348 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -4.7101 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -2.3455 -0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 -1.3766 0.2035 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3265 3.0971 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -3.0448 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 -0.0295 0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 0.2552 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.1924 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 1.0469 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -0.3585 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.9126 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 2.6621 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 2.1819 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -2.5806 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0769 -2.1784 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 4.7414 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -1.0127 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 4.2983 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 5.7404 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 4.3446 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -2.3598 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -1.7277 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -3.3842 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -0.1065 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -2.8384 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -0.7061 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 -0.5696 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -1.9173 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 0.7661 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3529 0.8142 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 -3.7393 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 1.0928 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 0.9177 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 1.4937 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.3810 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -0.8094 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.4664 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 3.2781 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 2.8330 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 2.7503 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 1.7938 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -3.2021 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 4.8296 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 4.0341 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.7200 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 6.1301 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 6.4466 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -4.0387 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -1.8478 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -2.6902 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -2.9639 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -3.4422 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 0.9531 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -3.8986 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 0.1395 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -5.2019 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5886 1.3301 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0837 1.4530 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 -4.3403 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -4.0594 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 -3.9028 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 22 2 0 0 0 0 3 25 1 0 0 0 0 3 58 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 28 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193744 > 1 > 1 9 22 47 39 46 5 31 41 29 25 2 16 7 43 35 8 24 19 38 21 3 40 34 27 6 32 37 20 26 15 42 44 28 11 17 23 36 18 30 45 12 4 14 13 33 10 > 42 1 -0.08 12 0.27 13 -0.18 14 0.3 15 0.3 16 0.45 17 -0.33 18 -0.1 2 -0.57 20 -0.2 21 -0.2 22 0.63 23 -0.15 24 0.45 25 0.28 26 -0.15 27 -0.15 28 0.2 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.18 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 28 31 32 rings 5 7 13 17 19 23 rings 6 19 23 26 27 29 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BD000000001 > 86.2515 > 66.145 > 102385 1 18122339357373364043 10930396 42 18053629596248897738 1100329 8 18339643454993705778 11049842 53 17979900932792552920 12058002 1 17630636499006123143 12166972 35 18343299284702828683 12422481 6 17680402718619584792 12788726 201 18044651997138373587 13004483 165 18337945680502845210 13540713 4 17896322592501502475 13617811 41 18268727016892944310 140371 6 18339935831014119379 14068700 675 18201435826998195872 14117953 113 18269557152134306590 14508225 48 18338234852023727868 14955137 171 18409740564397621467 15081414 286 18339085891462101467 15082195 135 18123734607453075071 15198563 99 18049726222063067964 15210252 30 18410005520481179497 15230672 131 17757837007119138164 15439362 3 18337104691768420677 15664445 248 18269573709580924630 15927050 60 17979363284512018678 1601671 61 18410569557663038203 16087824 20 18122345675702571737 16628084 112 18051128090651555582 167882 2 18264211490014304353 16988056 13 18266437889808743397 20642791 178 18049717713885581552 20642791 239 18336840783033201922 21641784 216 18195259810308728190 21796203 349 17904807385566148729 22393880 68 17694232461698965045 23559900 14 18341323483418223697 23576562 1 18338504314604809471 24771750 20 18192161613852934989 25019877 29 17418090966881473918 266924 87 17908419152462170735 283562 15 18051131389185776403 3178227 256 18340497707853847651 3298306 158 17908992354291446548 3380486 77 18271542926078998515 350125 39 18126286346513871026 4353968 344 17908137682303069974 4394409 98 17901399097743198988 46194498 28 18261661684564426623 469060 322 18194975040775473713 46939830 39 17895203147155221853 5252454 2 17909840065609616385 581034 39 17539129867175727333 59444896 2 17843996730228662161 6608658 132 18120119220580000006 9982175 49 18197237892062978625 > 645.44 11.15 7.71 1.3 8.52 10.07 -0.02 -6.94 2.55 -10.19 2.3 0.68 0.88 -0.87 > 1392.849 > 360 > 2 5 10 $$$$