3244650 -OEChem-04262413293D 43 45 0 0 0 0 0 0 0999 V2000 3.5632 1.5407 -1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 1.9612 0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -1.8690 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 -0.2535 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 0.1918 -0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 2.1210 0.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -2.1798 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 -1.4754 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -1.9260 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 0.0089 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -0.4316 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 0.9788 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 1.1209 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 0.3052 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 0.8768 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 0.5842 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -0.5126 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 1.3929 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -0.7974 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 0.0129 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 1.1081 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -3.1164 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6448 0.3581 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.2566 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 -1.8157 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8748 -1.5965 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -1.9511 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -2.4226 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -2.3663 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 0.5262 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 0.4708 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.2827 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.0688 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -0.5680 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -1.1581 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 2.2549 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 1.7431 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -3.0465 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -3.4272 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -3.8683 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5886 1.4486 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6660 0.0437 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4031 0.0382 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 3244650 > 0.8 > 1 21 18 33 24 28 10 29 19 20 11 13 3 34 38 15 39 36 5 16 23 12 2 14 26 32 8 25 7 22 9 27 37 6 35 30 4 31 17 > 24 1 -0.57 10 0.3 11 0.3 12 0.72 13 0.2 14 -0.15 15 0.09 16 0.05 17 -0.15 18 -0.15 19 0.08 2 -0.02 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.66 6 -0.41 > 6.2 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 2 6 13 14 15 rings 6 16 17 18 19 20 21 rings 6 5 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0031826A00000001 > 68.8425 > 35.528 > 11315621 136 18042128820391122426 11405975 8 18200595920985686529 11796584 16 18413111683790142127 12107183 9 17904484004472328256 12236239 1 18409172094967827049 12596602 18 17989203751020606082 12839892 36 18060419092717592190 12916748 109 8214141875866202257 13167823 11 18408605876607278586 13533116 47 18407760343892368376 13668630 136 18113904848693335771 13862211 1 18131350826220495637 13914758 101 18335136433142693509 14251752 14 18187358793082601765 14420673 8 18129949966349169590 14528608 73 8574706901674748402 15183329 4 17822287938680036141 15188451 53 16844995910212749079 15250474 111 18338512053239460598 15537594 2 18333169457768364698 15788980 27 18187365428284665621 17349148 13 18272652341917072892 17857418 61 18411980264892326951 1813 80 18114755828281450196 19489759 90 17203611467592910817 20281475 54 18409447011603193308 20567600 234 14620501354916106177 20645477 70 17313107466758152696 21315763 178 18409724084496914358 220451 1 18337400416939587244 22061861 79 17167581583261483427 22079108 93 13398622857624012685 2215653 11 17095244700469445385 22950370 63 18411419492946117776 23366157 5 18053379091822642609 235170 7 15574709162786782482 23522609 53 18121533260467845372 23559900 14 18200867500210288105 23596394 208 16081360830909939098 29717793 49 18187650189011740516 3004659 81 18334013882840395116 314194 84 18187368701614254354 335352 9 18343302574705572325 3411729 13 17488451061723166432 345986 75 18263912247047846416 3472631 163 8357957993117579274 351380 3 18335139756998799522 4072396 5 17917711283904295469 4073 2 18191025809978581784 46194498 28 14996866388881171654 463206 1 18335701671570073842 465052 167 18410579474578786342 5085150 59 17418085551613659039 5104073 3 17774447217076699619 559249 180 18338796706997833193 573450 72 18272090482864427617 59755656 215 18271528598163252799 633830 44 16732980938176699593 7970288 3 18337387124707532634 960060 61 17894352194095845012 > 439.89 15.6 2.39 1.17 1.26 1.38 -0.02 7.35 -0.13 -0.04 0.02 -0.65 -0.05 -2.13 > 937.078 > 245 > 2 5 10 $$$$