60187022 -OEChem-03282412083D 73 78 0 1 0 0 0 0 0999 V2000 -2.6124 4.1636 -1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 3.5012 1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.5270 -1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5440 -1.1791 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -5.4604 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 2.4772 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 0.2341 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -0.6020 0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 0.4123 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 1.8974 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -0.3391 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.2110 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.3753 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 1.7925 0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6807 0.3216 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 4.4272 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 0.3615 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.8930 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 3.6812 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -1.7361 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 5.3653 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 5.9097 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -1.8651 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 2.2336 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -0.4395 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -2.9105 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -1.0912 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -0.3081 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 -3.0985 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -0.0937 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 -2.3519 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 -4.1509 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -4.2419 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 0.0818 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7008 -2.0352 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 -5.4873 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 1.9433 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 2.5289 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.0750 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -1.2923 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -0.6603 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 0.9421 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.0746 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 3.8971 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -0.0973 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 1.4316 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 1.9702 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 0.7318 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 5.4232 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 5.4957 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 6.4266 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 6.3370 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 2.3128 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 1.5523 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -2.8712 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 -1.4603 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -0.5243 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 0.7334 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 -0.9366 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -3.1127 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 -0.4853 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 0.8813 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -2.9739 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -2.9465 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 -5.0479 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 3.7678 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 0.5901 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 0.6969 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 -2.9649 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -1.5888 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 -6.5340 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -4.9457 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -5.1358 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 66 1 0 0 0 0 3 25 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 33 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 32 2 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 60187022 > 1 > 1 3 31 20 41 25 19 42 13 32 18 9 37 7 28 24 23 22 29 15 39 2 14 40 17 27 36 38 12 33 43 35 5 26 21 30 11 34 16 8 10 6 4 > 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.3 18 0.3 19 0.63 2 -0.68 21 -0.2 22 -0.2 23 -0.15 24 0.28 25 0.57 26 -0.15 27 0.06 28 0.26 29 -0.15 3 -0.57 32 -0.15 33 0.08 34 0.28 35 0.28 36 0.28 4 -0.56 44 0.1 49 0.1 5 -0.36 50 0.1 51 0.1 52 0.1 55 0.15 6 -0.66 60 0.15 65 0.15 66 0.4 7 -0.66 8 0.05 9 0.18 > 9.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 8 11 15 20 23 rings 6 20 23 26 29 32 33 rings 6 4 27 30 31 34 35 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 17 18 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396618E00000001 > 101.2246 > 61.075 > 10165383 225 17983300331168141873 10290309 65 17906455420331118440 10319688 140 17545320139014702063 10319688 45 18409726253392283628 10411042 1 18195526128462635923 1100329 8 18267593579992839881 11049842 53 17542817225674494678 11445158 3 14636310090599476510 11578080 2 17031870156658345943 11763715 3 18189917451055669340 12788726 201 18189070762598722332 12988421 55 17911241611394861297 13140716 1 18126288777923679347 13757389 114 18339089189580039244 13782708 43 17918273173660794646 13911987 19 18046048381907849005 14117953 113 18410008794095806229 14394314 77 18409448119662908755 14790565 3 17689432685711700482 14844126 61 18335425651243507579 14856354 85 18410580595850282614 14866123 147 18342182163619786571 14955137 171 18188786049369567075 15042514 8 18339923822412621219 15230672 131 17977386032848603782 15361156 5 18188225247232433858 15400415 2 17761770668580076860 15439362 3 16606879813724754908 15876981 60 18260553337751489124 17492 89 17978789339875498571 17686467 74 18269828891474906168 19311894 1 18409167701263756067 19958102 18 18195809566175565062 20600515 1 18272384078434383709 21033648 29 18053084139760757864 21033650 10 18045244664972205078 21133410 32 15721095001535888434 21796203 349 17829366731398376691 22311459 1 18411703206070671283 22956985 138 17978503466656844824 23559900 14 18270109257284268569 25019877 29 17845941719570100045 255183 313 18198360480560052833 255183 451 18123746727724345943 3103668 31 18334564751541540775 3504750 166 18262507088752733866 4073 2 18342739599140960002 4280585 95 18338228379201908304 4409770 3 18262510395497737461 6673363 416 18266190590762448724 6700243 42 17912682156827098846 70251023 43 17975978988212691979 9981440 41 17759241795408628913 > 696.57 13.18 8.27 1.16 25.85 4.45 0.07 -14.36 1.28 -12.2 -2.25 0.36 0.74 -0.95 > 1505.938 > 378.6 > 2 5 10 $$$$