69953702 -OEChem-04192423013D 63 66 0 1 0 0 0 0 0999 V2000 4.5739 0.8921 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -3.1437 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 2.2648 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -4.5592 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -1.0641 -0.7486 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2676 1.4543 -1.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 1.2811 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.7695 1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -1.4769 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -0.2832 1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4703 -2.2062 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 -0.0246 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -3.0684 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 1.1432 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -0.5627 2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -2.2861 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -2.5588 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 2.8715 -1.3422 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6758 -0.6341 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -1.2406 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 0.6795 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 -1.3398 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -3.2678 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 3.2303 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -2.6575 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 3.4514 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 2.3997 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 4.3915 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 0.5097 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 2.7304 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 4.7223 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 3.8918 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -4.7703 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 -1.7770 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -2.3185 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -0.0390 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -1.8596 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -2.8100 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 0.3629 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -0.4057 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -3.5141 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -3.9244 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 0.3067 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -1.4270 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 -0.7486 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -1.9234 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -1.4318 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 3.3051 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.6907 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.9872 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -3.2285 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 3.0730 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 3.1872 -3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 4.5440 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.5018 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 5.0479 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7089 0.9634 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 2.0892 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 5.6270 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 4.1503 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -5.8470 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 -4.3731 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -4.3018 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 50 1 0 0 0 0 7 21 2 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 49 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 69953702 > 1.4 > 1 24 70 51 29 18 111 98 5 66 89 31 82 90 48 27 93 6 64 3 96 104 23 99 49 94 106 15 36 73 71 78 74 35 75 113 79 57 20 39 85 50 19 72 97 32 107 112 14 46 56 11 45 87 95 81 30 13 61 108 53 59 52 42 86 12 22 92 25 63 65 76 58 67 62 69 109 16 17 101 33 41 60 83 2 102 37 55 21 91 54 84 88 7 80 34 4 8 110 77 47 43 103 40 114 105 100 44 9 26 10 28 38 68 > 38 1 -0.43 10 0.28 11 0.27 12 0.33 14 0.66 16 0.28 17 0.08 18 0.51 2 -0.36 20 -0.15 21 0.41 22 0.31 23 0.08 24 -0.14 25 -0.15 27 -0.15 28 -0.15 29 0.47 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 49 0.15 5 -0.81 50 0.4 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 7 -0.62 8 -0.62 9 0.27 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 21 cation 3 7 8 29 cation 6 1 5 9 10 12 14 rings 6 17 19 20 22 23 25 rings 6 24 27 28 30 31 32 rings 6 7 8 19 21 22 29 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042B68A600000001 > 116.3224 > 55.998 > 10006869 2 17547859551993501785 11595378 159 17748828497017513774 11621639 254 12577440414441282273 12788726 201 18335990804863324288 13402501 40 18342459222678422630 13561361 72 18336550417284167542 13726171 33 18267317597884480600 14251757 5 18409735079576242936 14363568 33 17763476410060893048 14725015 67 18196363723993028906 150020 26 17908719658264221425 161222 619 17987778813852846264 19319366 153 17676754427268819795 20764821 26 17836943200053613928 21133410 62 16752991740216989736 23536364 44 17125950603507873246 23558518 356 17766559045312011852 392239 28 18124887750505819603 469060 322 17392801010306246869 5776283 40 16609437917805706156 6004065 56 18343294899725368125 9543594 6 17332530579938482084 > 635.72 9.36 7.24 2.11 8.12 0.77 0.13 -0.27 1.27 -3.65 1.79 1.24 0.5 2 > 1358.529 > 350.5 > 2 5 10 $$$$