70695055 -OEChem-05072405323D 59 62 0 1 0 0 0 0 0999 V2000 -0.2707 -0.5670 1.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 1.4802 -2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.5433 1.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.3633 -0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 2.5747 -2.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4739 2.4074 1.6607 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.0130 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8050 -3.3237 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -0.6038 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -0.1081 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -0.9153 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -3.8780 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 0.8844 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -3.5063 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -4.7616 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 0.6337 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 0.4405 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 2.2463 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 0.7840 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -4.0183 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -5.2736 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 1.8513 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 1.5864 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -4.9020 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 2.7019 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 1.3588 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 3.1646 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 2.0437 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 2.7208 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 1.6725 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 2.5965 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 1.8734 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 2.7561 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -2.2116 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -4.0811 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -3.1824 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -2.3355 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.0788 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 0.2629 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.9526 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.3572 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -0.5439 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -2.8265 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -5.0567 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -0.6183 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 2.6041 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 0.0679 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -3.7300 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -5.9612 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -5.3007 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 3.5479 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 3.2535 -3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0831 1.0133 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 4.2251 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 3.4359 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 1.2545 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 2.8814 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4713 1.6052 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 3.1761 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 32 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 45 1 0 0 0 0 18 27 2 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 70695055 > 1.2 > 1 34 10 108 32 126 111 61 51 35 22 110 73 26 120 116 76 54 15 128 94 53 55 4 115 77 69 2 31 100 68 25 67 85 78 38 114 96 119 59 130 82 95 105 16 125 132 44 65 90 127 52 89 112 5 104 30 122 63 113 58 6 57 21 40 129 72 88 121 43 60 50 14 109 18 23 13 124 106 99 118 71 75 36 64 101 7 84 48 39 74 79 41 103 9 131 27 91 3 117 49 86 107 37 87 28 92 12 8 42 93 56 45 66 17 20 29 33 102 133 97 47 19 81 123 80 62 24 83 98 11 46 70 > 52 1 -0.57 10 0.14 11 0.57 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.03 23 0.62 24 -0.15 25 -0.04 26 -0.15 27 -0.15 28 0.03 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 0.16 33 0.16 37 0.36 4 -0.54 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.33 8 0.14 9 0.27 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 12 14 15 20 21 24 rings 6 13 17 18 26 27 29 rings 6 5 16 19 22 23 25 rings 6 6 28 30 31 32 33 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 0436B88F00000001 > 94.2542 > 55.822 > 10010297 198 17698167249275285873 10190206 1 18263634233936341958 10952577 141 18188508929664385404 10985338 15 18340782450572468902 11115154 58 17691389129399887711 11331351 85 17837211845599748567 11578080 2 18201173104455725030 11991303 11 18411701010503489906 1200032 147 16127273078169619297 12677640 9 18194401332061675597 12788726 201 17903368339424851718 13540713 5 18189032318769008242 14068700 686 18044657486486743061 14294032 229 18336264630571735312 15183329 4 13973965372537992848 15276724 80 18340207517681858058 15420108 30 18408322198233217289 16114785 44 18262523726849754786 17980427 26 17126804974848981011 19319366 153 17915445117446084771 1979834 28 18117009779905535025 21120745 212 18049716613988961510 21304303 172 18194965373100112623 21458453 9 18113624512046885849 255183 313 18334298681758147004 27425 322 18201156568171953756 4058900 60 18200601267655740761 50009960 94 16300383668034362265 5252454 2 18262223487703850120 9982175 49 17532660250484186028 > 647.46 15.49 7.33 1.95 18.99 11.98 0.46 -23.1 -4.73 -7.29 2.16 -1.34 -0.83 -2.26 > 1399.967 > 350.8 > 2 5 10 $$$$