44489948 -OEChem-03282415063D 80 83 0 1 0 0 0 0 0999 V2000 -0.2169 1.7603 10.3941 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -0.1060 -2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 -2.8402 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -5.8550 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 1.2128 3.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 2.1501 -3.2487 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0539 -3.0463 -2.4214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -0.7824 3.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.4482 5.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 3.0525 -4.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 3.1529 -3.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 4.1301 -5.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 3.1592 -4.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 3.1025 -4.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 4.0778 -6.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 4.1692 -5.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -0.2714 -2.8405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8750 0.8439 -3.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -1.6850 -3.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3979 -2.7991 -2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 2.5457 -2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -1.9160 -3.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -3.9854 -3.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1372 -0.2878 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -2.5115 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -1.4606 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -5.2314 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -3.3041 -4.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 0.7264 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -1.6246 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -0.6194 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 0.5536 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 0.1121 4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 0.1153 6.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -0.5943 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 1.3806 6.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -0.0388 9.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 1.9361 8.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 1.2264 9.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 2.0850 -5.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 4.0898 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 2.3376 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 5.1250 -5.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 4.0008 -6.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 3.0858 -5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 4.1636 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 3.2399 -3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 2.1106 -4.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 3.1429 -6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 4.8978 -6.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 5.1630 -4.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 4.0608 -5.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 -0.1777 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.6776 -4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 0.7775 -4.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -1.7701 -4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -2.5591 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 -3.7496 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 3.4946 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 2.6730 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 1.8218 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -1.2440 -4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -1.7684 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -2.9366 -4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -4.2858 -4.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -5.0406 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -5.9486 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -3.0737 -3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -2.3669 -4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -3.9539 -5.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.6587 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.5327 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 1.3801 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 -6.6575 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.6608 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -1.3728 5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.5810 7.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 1.9924 5.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -0.5908 9.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 2.9212 8.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44489948 > 1.2 > 1 21 13 20 8 16 22 17 9 18 15 7 10 3 14 12 5 19 6 23 4 2 11 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6DCDC00000001 > 118.546 > 55.871 > 10190206 1 14950293223944065574 10411042 1 15237695890651651878 11146346 60 15311431107995170889 11297750 10 14951146637997965927 11991303 11 15312555899425773156 12539745 222 14573152867210665047 12539747 164 15737312660047701619 13911987 19 15318188693100436245 15264996 74 15094409541670328380 15324884 4 17045069522481633046 16114785 44 14799717146260283702 22019808 50 15377863566244322432 23523766 6 14725974379039785590 4409770 3 15892122875315063655 44802255 64 15671444156816378757 4938544 92 15593482129645448489 504843 32 15674256767832515174 5372103 7 15241629608517534612 6086070 43 14600989524991804305 6677587 24 12720442750858272668 6698420 124 16405557435197603859 9982175 41 15376745276549692141 > 751.93 22.67 6.89 2.32 82.17 4.79 -0.73 -22.96 3.08 -17.64 3.56 -5.58 -0.82 2.91 > 1580.647 > 423 > 2 5 10 $$$$