909822 -OEChem-09272321053D 44 46 0 0 0 0 0 0 0999 V2000 -2.2393 0.6950 0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.1441 0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -0.3397 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 1.8897 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 0.0455 -0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -0.6835 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -1.4110 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -0.7358 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 -0.9497 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 -0.2770 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -1.0387 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 1.0810 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 2.4376 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 0.6068 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 2.7825 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.6913 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 4.2165 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -2.2196 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.1045 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -2.3509 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -1.0971 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -1.1848 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -1.2825 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -2.4875 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -0.1212 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -1.7676 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -1.5657 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 0.0831 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.7985 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1119 -0.4283 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 -2.0916 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 -0.6404 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 1.3641 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 3.1863 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 4.6231 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 4.8032 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 4.3319 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -3.2613 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.0195 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 -2.2309 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -3.4318 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 -2.1094 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -0.6776 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -0.4961 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 909822 > 0.6 > 1 68 110 101 75 7 95 102 62 119 65 73 97 112 89 47 67 44 104 63 105 90 93 76 118 9 77 116 29 66 122 125 108 21 37 12 103 115 99 52 61 40 72 117 26 10 131 64 60 111 8 71 49 14 121 15 128 78 83 130 69 81 23 27 92 96 88 46 20 107 82 33 91 39 80 53 34 35 11 109 126 31 18 120 24 129 74 32 100 17 123 127 22 87 59 50 48 38 57 3 4 124 113 85 16 98 106 114 42 54 51 30 41 55 94 19 58 70 36 79 6 43 13 86 56 45 28 25 5 84 2 > 19 1 -0.87 12 0.41 13 -0.15 14 0.6 15 0.17 16 -0.33 17 0.14 18 -0.15 19 0.11 2 -0.62 20 0.18 21 0.18 3 0.59 33 0.4 34 0.15 38 0.15 4 -0.62 5 -0.71 6 0.37 > 4.2 > 6 1 1 donor 1 5 acceptor 4 2 3 4 14 cation 5 3 5 16 18 19 rings 6 2 4 12 13 14 15 rings 6 6 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000DE1FE00000001 > 42.1534 > 30.447 > 10622 236 17773010159585435279 1100329 8 18337392767903864162 11045515 52 18259982639244581220 11265709 11 18411702062670328208 11578080 2 17774135973708813889 12236239 1 17918276476326724987 12403259 327 15267337418676976423 12553582 1 18410006619982595506 12788726 201 18116988897188765560 12841375 25 18409731750707634536 13004483 165 18267010670371904227 13009979 54 17845942930576673795 13134695 92 18408603690400613285 13533116 47 18126563660194363439 13544653 18 18335424534409643750 13583140 156 14620507866276508651 138480 1 14304698044696678228 13862211 1 18410008819533540570 13911987 19 18114481019120733214 14347332 77 18124037828371840934 14767858 380 18262533567262602398 14787075 74 18334300868576768010 14790565 3 17688597477850685036 15042514 8 18050289167520872712 15352361 1 18410576162742354131 15927050 60 17764036061758902140 16087824 20 18121782725907958149 167882 2 18119532278217108756 17357779 13 18261101959429909109 17492 89 18124030397914816847 17539 30 18192705640270887140 17818456 19 17845948325287992417 1813 80 18272382948567334724 18186145 218 17531239613105248665 18222031 100 18341606018977705314 200 152 18336263461728986710 20645477 70 18189891097051983641 20871999 31 18187922816360966149 21029758 11 18408886235019125488 21250096 35 18410009918686095371 21267235 1 18411991242765737314 21634736 98 18198619032848086830 21641784 216 17969239862497433148 221357 26 18261944198881012061 221490 88 18191030208067485659 22182313 1 18264465387038065164 2255824 54 18268152135277163741 23175994 123 18334580135745168247 23402539 116 18412262796684414338 23557571 272 18199193897472868494 23559900 14 18337666537719574633 283562 15 18264491685591563722 2871803 45 18334575703043773042 3091708 16 9211793621243243240 314173 85 18341055133618995466 3421961 26 18410858801655332169 34934 24 18191870011575676001 46194498 28 17531245123247518773 5104073 3 18125435316372035010 6443956 14 18408604759995344773 7364860 26 18267305506949973568 7471813 234 18130783495068473865 7970288 3 18411978040105562383 8863177 126 17896898749126256491 9709674 26 18118403075923319539 9971528 1 18342169007454009088 9981440 41 17332232607818490329 > 407.27 10.29 3.47 0.95 1.61 4.33 0.11 -7.54 1.15 -2.43 0.25 1.2 -0.28 -0.5 > 861.784 > 225.7 > 2 5 10 $$$$