53206952 -OEChem-04242403493D 67 70 0 0 0 0 0 0 0999 V2000 3.5688 -0.1966 1.5927 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 1.2523 1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -0.9017 2.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 1.5955 -2.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -3.1822 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.6112 -0.9876 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4516 -1.3078 -0.3811 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -1.2609 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -0.3189 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -0.7558 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -0.7891 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -0.3807 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.5614 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 0.6885 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.7742 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -1.6226 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -1.6425 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -2.0674 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.4586 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -1.0164 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 -1.7182 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 -1.5641 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -0.9073 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -2.1001 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 -0.3746 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3669 -1.2482 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -2.2419 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 -1.8402 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 2.4684 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 3.2823 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 3.3017 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2783 -0.7090 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 0.1474 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 4.1154 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 4.1253 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 3.3122 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 2.2120 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 1.0283 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -0.5213 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -1.9596 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -2.7357 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 -1.4979 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 0.0574 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -2.0546 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -2.6506 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -1.1216 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -0.5958 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 -0.4806 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 0.6806 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 -1.9586 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3749 -1.5867 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -0.3526 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -2.9662 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -2.2466 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 1.8368 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 3.2955 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4804 -0.1592 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0572 -0.4194 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3837 -1.7756 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0366 0.1213 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 0.8903 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 0.5128 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 4.7586 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 4.7805 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 3.5082 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 2.3444 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 4.0855 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 14 2 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 52 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 41 1 0 0 0 0 19 29 1 0 0 0 0 19 30 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 25 32 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 33 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 53206952 > 1.2 > 1 37 83 53 73 8 48 27 51 97 32 86 40 104 110 4 49 56 39 87 26 100 47 69 99 30 10 29 105 24 64 55 95 109 93 90 65 101 88 36 102 35 72 18 82 23 63 52 85 5 31 3 71 111 66 75 58 77 84 42 106 41 54 107 14 91 76 7 80 94 60 25 89 68 59 9 92 45 12 20 2 33 38 79 57 50 61 44 43 78 34 22 19 17 15 28 98 96 74 16 13 103 70 62 108 81 67 21 6 46 11 > 46 1 1.32 10 -0.01 11 -0.01 12 0.09 13 0.44 14 0.54 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.14 2 -0.65 20 0.27 21 -0.15 22 0.3 23 -0.15 24 0.54 25 0.27 26 0.27 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.14 34 -0.15 35 -0.15 36 0.14 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 47 0.15 5 -0.57 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 63 0.15 64 0.15 7 -0.81 8 -0.73 9 0.12 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 6 11 12 21 23 27 28 rings 6 19 29 30 31 34 35 rings 6 9 10 15 16 17 18 rings 7 1 6 9 10 11 12 14 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032BDFA800000001 > 104.566 > 50.78 > 10079526 769 18342464780461361273 10670039 82 18336830784038165255 10673678 19 16009042695587773382 11513181 2 18050857615227975663 11578080 2 18202007612786243064 11646440 116 18410293623151636147 11828422 8 16913396670247617377 11828532 37 18337112392497011391 12166972 35 18040721380887491605 12788726 201 18336560364887321926 13782708 43 17346599634137390567 14068700 675 18410859832405473445 14294032 229 18124607383689454289 14464042 87 18333449828695367323 14747282 305 17838076822085620139 14955137 171 18411140281391324587 15001296 14 18187926256835661065 15183329 4 18334295366534239055 15274700 256 18411417299088196226 15297060 5 17985266270689844257 15420108 30 17266077158355728752 15475509 8 18342747299347239539 22223350 30 17971757928956449515 23536364 44 18336539426726848645 24893992 56 18261387880974618087 4144715 1 18118969333133824091 4340502 62 8358262544494622006 513532 50 18127969921895247704 57527295 17 17977676625079957246 59521120 56 18129381510817302373 6086070 43 18336267959404102707 9896288 288 17839474284274305401 > 706.29 17.23 4.36 2.06 27.91 5.63 -0.12 -13.55 5.73 1.19 -1.16 -1.4 -0.38 -0.53 > 1509.097 > 391.6 > 2 5 10 $$$$