60500641 -OEChem-03292404393D 54 56 0 1 0 0 0 0 0999 V2000 8.0558 1.7118 0.0283 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8999 2.1784 1.4026 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4336 3.2671 -0.4208 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7124 1.5173 -0.5027 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -1.8416 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2738 2.2980 1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 0.7664 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -2.1225 0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -0.8445 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -1.3019 -0.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8274 2.9697 -1.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -0.7150 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -2.8650 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.0634 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -2.2854 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.7184 -0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9622 -0.2409 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -4.1862 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -1.9131 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 0.7950 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -0.6761 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 1.3956 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 -0.0755 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 0.9604 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 -0.4799 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 -0.2035 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 0.0538 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 0.6067 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 0.8641 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3837 1.1407 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5820 2.0077 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -0.6273 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.1178 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -3.9118 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.8509 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.9540 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 0.0098 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -2.4509 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -2.8309 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -2.6717 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -4.3375 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -4.5580 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -4.8241 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 1.1506 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -1.4710 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 -1.4484 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 2.2029 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 -0.4238 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -0.5798 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 -0.1536 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 0.8106 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 1.2757 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7867 3.9320 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2979 2.8836 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 M END > 60500641 > 1 > 1 59 15 23 36 29 9 26 4 34 17 44 41 19 52 51 49 55 54 16 57 60 30 18 12 46 20 45 21 37 43 8 39 50 58 27 40 14 7 48 28 24 33 10 42 53 31 11 2 32 6 56 13 25 38 22 61 35 5 47 3 > 41 1 1.45 10 -0.55 11 -0.98 12 0.27 13 0.27 14 0.37 15 0.37 16 0.33 17 0.1 19 0.57 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 1.16 4 -0.34 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.42 54 0.42 6 -0.65 7 -0.65 8 -0.81 9 -0.84 > 8.2 > 10 1 10 donor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 17 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings 6 8 9 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039B2AA100000001 > 74.2102 > 50.766 > 10 15 17749107781750449931 10006869 2 18339635638744083682 10049733 167 17024609987344938027 10280341 67 18271793658160301048 10369192 42 18335420145807571135 10669705 251 11025796470760456888 10930396 42 16588023516490204429 11273773 42 17918279719295974953 11409948 41 15697454226576495940 11421887 103 18334846200190701061 11475781 23 18272094920346334134 1200032 147 18334856095488356650 12013929 29 17694221072353511769 12522641 68 18201998841709430591 12760667 363 10159698006329271935 12895837 130 18342174497060354775 13248334 5 18122907521143360655 13540713 4 18338536182487743691 13668630 136 10231754474647476439 13673619 4 10953455232802878374 13690498 29 16987420105646433831 13782708 43 9799700290003031102 14068700 675 11023828387564010250 14359421 15 12031786938355663837 14394314 77 18341615876640566329 14428016 167 9007056850990624293 14931854 50 17704356558682520872 15145347 29 13479130195154919280 15152005 290 18410854373596868823 15152005 304 9222939426602265513 15183329 4 16630809893559032447 15198563 99 14117521992080653339 15350500 55 18114177493950444037 15439362 3 18341333288576340166 15510800 12 10663812005779003317 15530120 55 15767780247496699189 15685185 35 18341897411514165017 1577012 14 18412537708756080335 15803439 3 16630526253993217670 16067689 68 12901816182472131741 16126227 98 18409730668929595207 1768 4 18412553094278195681 17899979 129 18130230350124651407 18643901 69 11959733772575943835 190975 80 10665230354509621942 19302320 297 18040438810494244980 19438510 23 18259702293991943283 20105231 36 11963380823013438720 2026 5 9799690390251652565 20609170 114 17604433020488959155 20691028 202 18409730689892975549 21033648 29 18114187431777331606 21033650 10 14692300504515799979 21298829 104 18411418397571656525 21307412 95 12679166225410673741 21585482 111 18264768753959235365 21585483 132 12390697199169772932 22002106 203 8214134123498296937 23389318 12 11311770709855980898 23522609 53 17273141177588850387 23523787 8 16128366061226046687 23523788 1 13046219425387846275 23729398 52 18050291371146187454 24771293 8 18334856117574778509 25025965 108 8358264683579122893 25269216 80 17131255962123598711 270888 7 18410854352343584755 3627633 1 17834676372461908183 3918712 181 18413103944407190176 393628 194 18408603686602070653 406291 66 9223232940265876484 4073 2 18334297565684406755 4403749 210 18333454257830724763 4516262 110 18339635634886596541 504843 32 18201157762152822118 5080951 261 16660363723761224467 5385378 56 18187643553034476290 54039377 194 9223231853802363040 5470011 282 13326570787335806352 5718773 13 9367342635152017543 57303763 176 17773603715965514528 5758199 1 18410571777896944373 5776283 40 18343862234282028873 5937810 71 17775011142336584369 59682541 52 16343702106158310870 6327066 14 18412545418190760719 636775 8 9079124384315702448 6673363 416 18202280321798343369 6691757 9 16153705474676726995 9896288 288 11098392834133116247 9961470 85 18054783142301503216 9962374 69 8934706778786120994 999808 66 7853582305030080370 > 582.46 28.38 3.64 1.15 6.13 1.78 0 -34.45 1.37 -1.71 -0.17 -0.53 -0.31 0.37 > 1227.465 > 331.3 > 2 5 10 $$$$