46876437 -OEChem-04252406383D 59 62 0 1 0 0 0 0 0999 V2000 -2.8938 -1.7996 -1.4369 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.7776 0.8507 -0.5139 P 0 0 1 0 0 0 0 0 0 0 0 0 1.2087 -2.7757 -0.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -4.2379 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -1.8230 2.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 2.9763 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -2.5886 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 3.7665 2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 1.8598 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -0.3859 -0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 -2.5469 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 0.2135 0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 -1.6843 -2.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 1.4740 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.9024 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 1.7538 3.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 0.6915 -1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.1233 -1.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 1.9383 -2.7537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 2.9928 -2.9743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 -3.0518 1.8317 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8197 -1.8852 1.6001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2321 -3.2185 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3134 -2.1532 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3976 2.1956 2.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2301 2.0680 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9683 2.3713 2.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5992 1.6636 3.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -2.3770 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 1.3877 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0414 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -0.4199 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.9396 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 1.9571 -2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 0.9143 -2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -2.8876 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -0.9422 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -4.2659 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 -2.8335 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 3.2509 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.0472 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 2.0189 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 2.1114 4.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 0.6077 3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -1.3170 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -2.6626 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 0.8444 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 1.5164 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 0.3194 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -4.9623 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -1.7507 3.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -0.9176 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 2.7942 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 3.8876 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 0.9318 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -2.6089 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -0.3437 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 3.7208 -3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 3.0093 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 30 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 2 0 0 0 0 18 35 1 0 0 0 0 19 34 1 0 0 0 0 19 35 2 0 0 0 0 20 34 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 29 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 35 55 1 0 0 0 0 M END > 46876437 > 1.6 > 1 112 153 58 42 121 41 7 73 133 40 144 11 27 132 130 126 67 155 79 95 48 129 54 55 88 141 77 128 4 145 75 86 160 131 36 91 122 113 43 2 139 149 76 31 44 39 124 8 119 15 62 87 127 148 74 147 16 50 151 29 83 142 70 78 98 162 89 93 108 72 68 66 37 150 161 99 12 82 80 49 85 115 156 90 84 57 94 134 140 125 159 21 63 109 38 56 152 116 136 120 154 60 138 6 100 3 10 107 25 22 118 102 26 81 17 101 143 13 137 34 158 53 20 5 110 106 96 71 47 103 28 18 135 19 157 97 111 123 52 65 23 45 117 32 114 146 30 9 105 59 104 92 24 61 69 35 33 14 46 64 51 > 46 1 1.51 10 -0.54 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.62 2 1.51 20 -0.9 21 0.28 22 0.28 23 0.28 24 0.54 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.15 56 0.5 57 0.5 58 0.4 59 0.4 6 -0.68 7 -0.55 8 -0.68 9 -0.55 > 11 > 24 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 20 cation 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 15 18 31 cation 3 18 19 35 cation 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 19 31 33 34 35 rings > 35 > 6 > 1 > 0 > 0 > 0 > 1 > 3 > 02CB471500000001 > 38.2523 > 122.458 > 11244481 83 17630587123792614401 11578080 2 17904439044638797933 12156800 1 18130495410252600552 12539773 59 18126018069860215353 12655364 131 18261119587036215772 13009979 54 18196363723951727322 15297060 5 17630337337301333563 15420108 30 17403190196908262884 17138139 8 18270125758812513431 19319366 153 18337406975792693267 20600515 1 17560506314312210601 20715895 44 17255111252282670989 20764821 26 17330842825025560867 20905425 154 17629177584572669825 23419403 2 16399477346017201212 238 59 17823442438515542512 35225 105 16837949977197199836 469060 322 16166137867415996748 6438718 38 17122888682245257578 > 627.66 6.56 4.81 3.77 4.11 1.59 0.92 0.06 -3.69 -0.8 2.38 -1.1 -2.32 -3.27 > 1304.784 > 359.5 > 2 5 10 $$$$