16052015 -OEChem-05082416333D 79 85 0 1 0 0 0 0 0999 V2000 -4.7060 -3.6985 -1.2247 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.3555 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -0.8746 3.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -0.8898 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -2.6636 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 0.4512 3.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 2.0278 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -4.1522 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9858 -0.1654 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 5.1621 -2.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 5.6813 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -1.4729 -2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8325 -0.8214 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 -2.1188 -1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -4.2884 -2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 -3.7881 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -4.3722 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 0.7564 2.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9315 1.3636 2.4312 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0896 1.1704 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7570 1.8450 1.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4982 2.4124 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 2.7170 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -0.7355 2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 0.2994 3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.4618 0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5494 0.7806 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 0.7343 0.5818 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1705 -1.7079 0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6746 -0.2962 -0.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6985 -1.8157 -0.1807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2780 3.2134 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 3.8193 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 4.2914 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 4.5865 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -3.2409 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 0.4580 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 0.1295 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -3.9883 -0.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7040 -0.8443 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 -0.5156 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 6.0434 -2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -1.1668 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 -4.9495 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -1.0841 -2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 -0.1095 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 1.0155 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 2.2276 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 0.3770 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 2.5255 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -1.2747 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -1.1952 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 0.6636 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 0.7540 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 -1.9235 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -0.1218 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 -1.6134 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 3.0012 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 4.0615 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -3.3656 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -3.4899 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 0.9993 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 0.4070 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -4.2399 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 2.0421 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 -0.3117 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 7.0627 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 6.0248 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -5.9825 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -4.8698 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 -4.7210 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -1.6866 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -1.3138 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -0.0359 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3537 -0.4808 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 0.9628 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -0.3156 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9337 -5.2602 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -4.6589 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 25 2 0 0 0 0 7 28 1 0 0 0 0 7 65 1 0 0 0 0 8 36 1 0 0 0 0 8 39 1 0 0 0 0 9 30 1 0 0 0 0 9 66 1 0 0 0 0 10 34 1 0 0 0 0 10 42 1 0 0 0 0 11 35 1 0 0 0 0 11 42 1 0 0 0 0 12 40 1 0 0 0 0 12 45 1 0 0 0 0 13 41 1 0 0 0 0 13 46 1 0 0 0 0 14 43 1 0 0 0 0 15 78 1 0 0 0 0 16 79 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 41 1 0 0 0 0 37 62 1 0 0 0 0 38 40 2 0 0 0 0 38 63 1 0 0 0 0 39 44 1 0 0 0 0 39 64 1 0 0 0 0 40 43 1 0 0 0 0 41 43 2 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 45 72 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 M END > 16052015 > 1.2 > 2 49 48 45 62 71 30 56 80 55 75 35 52 9 14 82 10 64 15 32 12 26 66 20 60 8 28 23 76 70 79 67 3 6 34 5 51 24 53 65 17 77 73 38 19 40 74 29 50 58 39 69 78 4 59 27 61 37 57 33 18 36 13 25 16 31 43 41 11 72 22 47 44 63 1 68 42 54 7 21 46 81 > 52 1 1.51 10 -0.36 11 -0.36 12 -0.36 13 -0.36 14 -0.35 15 -0.77 16 -0.77 17 -0.7 19 0.06 2 -0.56 20 0.42 21 0.29 22 -0.14 23 -0.14 24 0.28 25 0.66 26 0.56 27 -0.14 28 0.28 29 0.28 3 -0.43 30 0.28 31 0.28 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.28 37 -0.15 38 -0.15 39 0.56 4 -0.56 40 0.08 41 0.08 42 0.56 43 0.08 45 0.28 46 0.28 5 -0.56 58 0.15 59 0.15 6 -0.57 62 0.15 63 0.15 65 0.4 66 0.4 7 -0.68 78 0.5 79 0.5 8 -0.56 9 -0.68 > 10 > 24 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 4 1 15 16 17 anion 5 10 11 34 35 42 rings 5 3 18 19 24 25 rings 6 18 19 20 21 22 23 rings 6 22 23 32 33 34 35 rings 6 27 37 38 40 41 43 rings 6 4 26 28 29 30 31 rings 6 5 8 29 31 36 39 rings > 46 > 8 > 2 > 0 > 0 > 0 > 1 > 2 > 00F4EF2F00000002 > 126.0006 > 122.256 > 10290309 65 17187572637342833518 11093857 51 17333063821682459183 117089 54 18198343055694070967 11763715 3 18262539004264152118 11991303 11 17393043941798401916 12422481 6 17986683571295371049 131258 38 17054677304071917095 1361 2 18120933073580003624 13690498 29 18120383055888681078 14659021 117 18188492346610395762 15001296 14 18342452609157488450 15320294 125 17775013362607588411 15361156 5 17971776384509853204 15444296 8 18265051340946522885 15911013 46 18201434796221869488 19315092 285 17773876570241710016 19319366 153 17407110427875333229 22121540 332 13702629825749285316 23559900 14 18053926614875567679 24771750 20 17102309273127042644 4046055 25 18412258450066533485 4112364 45 8716902364514493031 46194498 28 17681812327170410437 469060 322 18410293618782873988 513202 73 18264775346136928522 613672 6 18041007254158893200 6677587 24 16893373502764945309 > 856.6 13.57 7.96 2.82 11.77 4.88 1.46 -20.69 -1.13 0.07 -8.25 -3.09 0.7 -1.16 > 1869.711 > 470.4 > 2 5 10 $$$$