12304433 -OEChem-03252306343D 74 79 0 1 0 0 0 0 0999 V2000 3.3269 -1.0944 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 0.0907 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1752 -0.3104 -0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 0.8107 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1617 -0.5259 -0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9035 0.6462 -0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5851 -0.6985 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4640 0.4740 -0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1645 -0.8755 -0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9628 0.3502 0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9075 -1.5554 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 1.9479 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 1.8621 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 1.2348 0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4794 -1.0511 -0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1739 -2.0625 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 0.0791 0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6392 -2.2013 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 0.9914 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 1.4294 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9732 -1.2578 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 0.5364 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 2.5456 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 1.2333 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.1571 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8117 -0.1670 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2499 -0.9208 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.9846 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8591 -0.9436 -0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7777 0.2599 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -0.5325 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.9662 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -0.6643 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 0.3664 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -1.2321 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -1.7532 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -2.5145 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 1.9067 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 2.9230 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 2.1256 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 2.6354 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 1.4341 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -1.0960 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 -2.8682 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -2.2087 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -3.1591 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -2.2445 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 1.9839 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 0.9182 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 0.2467 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 1.4169 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 2.4320 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 -2.2344 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1784 -1.2949 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 1.5547 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 0.3706 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -0.1476 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 2.4365 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 3.3106 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 2.9166 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6031 1.4437 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9026 1.9745 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0362 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 1.1385 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7612 -0.2776 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0281 -0.7706 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -1.8998 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 -0.9044 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 -1.9370 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 -1.8490 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4606 -1.2029 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 0.1890 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 1.2096 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5682 0.2944 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 71 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > 12304433 > 0.8 > 1 > 8 1 -0.56 17 0.56 2 -0.56 26 0.28 28 0.28 3 -0.68 71 0.4 9 0.28 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 1 6 9 14 17 rings 5 4 5 6 9 11 rings 6 10 15 20 21 24 26 rings 6 2 17 25 27 28 29 rings 6 4 5 7 8 12 13 rings 6 7 8 10 15 16 18 rings > 30 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 00BBC03100000001 > 110.1098 > 51.156 > 10 15 18130494315489562248 10050765 1 18193275432016779951 10299344 5 17894348873885924698 11045977 3 18131064961307063424 11181472 205 15503201282002921109 11315181 36 18060422426123455281 11524674 6 17489866050992716407 11719270 70 18272368659665432030 11963148 33 18409160026316486358 12011746 2 18412543211199478095 12107698 1 17821727221693085644 12166972 35 18113620113973909677 12236239 1 17530684303223419982 12516196 113 17418092117837269401 12596602 18 13254801226315175271 12788726 201 18115305570999855464 12838862 33 18338217316025543359 13288520 33 18412826893778796863 13402501 40 18342175561932766343 13533116 47 16701744848546475782 13782708 43 18059011821377620039 13862211 1 18409165510756270088 14117953 113 18413389825924699679 14251764 18 18409446985743536762 14294032 229 17970631779129809589 14856354 85 15430044253514999587 15131766 46 16445054143013353462 15183329 4 18334294262204890939 15196674 1 18337673121635277365 15419008 47 17703783708766705320 15461852 350 17346877883682988319 15788980 27 18186522111440187249 15849732 13 17489866042175486309 16087824 20 18336263424282927229 17349148 13 18040159513392240424 17857418 61 18335137588024321738 18681886 176 18341607148480049944 19611394 137 17823431560191460131 20028762 73 18343864424641457478 21033648 29 17274244077449807690 21130935 74 18060422365968253798 21150785 3 16298105397513959670 21267235 1 18409453609116058515 23198884 109 15285356207022251845 23402539 116 18334009493009291773 23522609 53 18045531701547527348 23559900 14 18412539946523660544 23569917 315 18272376377643100607 23569943 247 17627245463634389110 23576562 1 18042982049940310916 249057 3 18334575762925038237 3004659 81 18333730234457576628 335352 9 18409729577548920855 3383291 50 18201438103901321735 3411729 13 18195238040011600496 34797466 226 15410615921063435609 350125 39 18408321086433137548 3545911 37 18411699872284343647 3633792 109 18271241630656528125 4017518 198 17561369482870773294 4073 2 17822858713995124034 4325135 7 18260830392805613198 5104073 3 18339646753528472896 559249 180 18408319986863363907 59755656 215 18410012104898620526 59755656 520 16877941655221528227 7226269 152 18412827962587636297 > 599.78 19.7 2.01 1.09 1.56 0.23 0.33 -2.95 -2.26 -0.62 -0.12 0.63 0.09 0.05 > 1286.717 > 330.9 > 2 5 10 $$$$