60187304 -OEChem-04232411173D 81 86 0 1 0 0 0 0 0999 V2000 0.7936 1.4433 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 -0.3462 0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 3.7476 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6994 -1.6937 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 -0.7489 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 0.9109 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 2.9682 0.1362 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3456 -1.9398 -1.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 2.5012 -1.5715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3284 2.1206 -0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4271 1.2638 -1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 3.3497 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 1.8811 -0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1279 3.1829 -2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -1.2593 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -0.2236 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.8275 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.6006 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -1.3919 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -2.8503 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -0.2433 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.8937 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 2.4776 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 1.2207 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 2.6998 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 4.0121 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -1.7773 -2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -2.1466 2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -3.7441 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.1368 3.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -3.7874 -2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 1.8032 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -1.7578 4.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -4.6427 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -0.6152 4.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -4.6623 -2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 0.4327 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 2.3543 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -0.3479 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2020 1.5415 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 0.1916 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0917 -1.9408 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 3.2212 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 1.4171 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 0.4348 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.4388 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 4.1142 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 3.8123 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 2.6813 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 4.1641 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 3.3541 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 2.5655 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -0.0542 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 1.1925 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 2.6376 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.8568 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 0.4667 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 1.9741 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 0.7360 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 2.1963 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 3.6337 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.9594 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 3.7057 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 4.1982 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -1.2382 -3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -1.2441 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -2.7683 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.0376 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -3.7405 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 1.0251 3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -3.8079 -3.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -2.3439 5.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -5.3321 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -0.3087 5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -5.3679 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 4.1009 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -0.0141 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 3.4215 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 1.9626 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -2.3888 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4793 -2.6525 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60187304 > 1 > 1 33 51 45 42 44 32 22 18 17 28 36 23 47 8 43 39 2 34 20 46 41 6 26 40 3 21 16 7 29 35 4 11 48 49 19 50 30 24 38 14 25 15 52 37 13 12 9 5 31 10 27 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039662A800000001 > 131.4662 > 66.219 > 10985338 15 17773012353975268552 11421498 54 17560527200611570393 11578080 2 17413580994049734368 12128747 34 16983762855041659329 12156800 1 17696157655520188312 13383661 66 17630072415102572415 13726171 33 18336551517223829897 14068700 686 18409728439399633165 15001296 14 18337113346222285645 150020 26 17771907135016873143 15131766 46 14492471031046387564 15297060 5 18202570583512815683 17909252 39 18197794214358829983 19319366 153 17822562936408130507 20764821 26 18125691622539652119 21133410 90 17057260035367989091 22121540 332 16984034786131045690 23559900 14 18051971420912464623 25222932 49 17894909655413767963 3493558 16 15435687183069114463 6823239 73 18268431222579229127 > 820.05 11.21 5.98 3.44 17.36 2.26 3.96 -5.39 -1.78 -0.93 -3.33 -3.49 2.16 0.02 > 1791.326 > 446.3 > 2 5 10 $$$$