60193949 -OEChem-04242403083D 70 75 0 1 0 0 0 0 0999 V2000 3.6419 -0.3710 -2.3636 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -2.1001 -1.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 1.2559 2.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 5.7010 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -1.4910 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -1.4526 0.9486 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3525 2.2429 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -0.8967 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -1.1065 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -1.4707 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -1.7647 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 0.5890 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 0.8989 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.0418 1.2190 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7874 1.7670 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -1.7841 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -1.6852 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 2.7979 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -1.8565 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.1371 2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -1.3122 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 -3.0445 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8086 -2.6327 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -3.3728 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 2.0878 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 2.9950 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 4.1273 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.9932 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 3.4135 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 4.4167 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -1.2303 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -2.8845 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -1.3588 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -3.0130 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -2.2501 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 6.6830 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -0.2158 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -1.9238 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -2.4724 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -0.8163 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -1.6230 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -2.8327 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.1968 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -0.9170 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -1.1754 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -2.8457 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -0.7303 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.2899 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -0.7907 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6744 -0.6537 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 -3.0082 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -3.8283 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8823 -2.4917 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 -3.1818 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6778 -4.4493 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1342 -2.9904 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 1.3252 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 3.7423 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 2.3402 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 3.4849 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 4.8719 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 3.6544 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 1.3580 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -3.4897 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2132 -0.7645 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -3.7078 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 -2.3502 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 7.6439 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 6.4889 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 6.7891 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 63 1 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60193949 > 1 > 1 8 24 25 23 17 22 16 32 29 31 12 13 35 14 19 41 10 27 28 34 5 26 7 33 21 40 9 15 2 3 30 38 37 18 20 6 39 11 36 4 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.57 20 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 5 -0.51 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.16 9 0.22 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 13 15 18 rings 6 15 18 25 27 29 30 rings 6 28 31 32 33 34 35 rings 6 6 8 11 12 13 14 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9D00000001 > 100.2203 > 61.077 > 10169797 241 17246403579562535931 10411042 1 18410013243244269379 11297750 10 18272082782552458248 11331351 85 18130505327575030561 11386260 185 18267006428099218327 11445158 3 17060336327553628900 11991303 11 17828482462394112837 12788726 201 18260830332913980675 12988421 55 16338308061410971536 13540713 4 18129078071076744536 13617811 41 18264773332351622580 13673619 4 17988931063167791466 13690498 29 18342741771819308078 13757389 114 17976267828889685812 13785724 45 18410577327406257723 14068700 675 18333456430313595318 14114206 34 17749113253575903641 14294032 229 18050862017395140264 14556957 393 18117584906149205494 14790565 3 17474672746170672664 14918310 93 17845670247387209532 15081414 286 18265891552767048025 15198563 99 18338522937013182285 15324884 4 17772443752409205928 15420108 30 17188951957621348440 15444296 8 18341896260325533487 15664445 248 18122066665372496364 15876981 60 18261123928604444495 16087824 20 18193278487037058237 16090146 7 16902995921714725290 17909252 39 18412827984178776946 1813 80 18272944829195822455 18365409 1 18047195150807432445 19301676 85 16396918163785000263 19319366 153 16827831094594254781 1979834 28 18054498373168057817 21049683 271 18271534195017270602 21365058 113 18338245967742105175 21639891 77 18057882446963158554 22182313 1 18129639938577094090 2260408 40 17915738876245760723 24180151 248 18341334478804065384 24771750 20 17250909416482361997 255183 451 18341897454538002823 3103668 31 18263077722455545085 3388396 114 18045249217395615964 4066623 53 18409729581960225164 4144715 1 18189618431702459683 5171179 24 18343576339788887744 6700243 42 17841465594484278934 70251023 43 18410298029382081866 9658208 31 17980746148059866656 > 701.04 13.21 7.32 1.74 4.34 15.25 -0.54 -21.88 4.05 5.14 1.96 -2.01 -0.24 2.18 > 1539.536 > 384.8 > 2 5 10 $$$$