24798682 -OEChem-03182423263D 39 38 0 1 0 0 0 0 0999 V2000 -0.4189 2.4938 0.1045 P 0 0 2 0 0 0 0 0 0 0 0 0 0.9787 1.8856 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.2016 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -1.5195 -0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 3.0830 -1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 3.4906 1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -1.3241 -0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -2.8949 1.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -0.8265 -0.1024 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6498 0.1655 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -1.8172 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -1.5764 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 -0.0783 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 0.9317 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -0.7769 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7556 0.3726 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -0.2665 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 -2.5439 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 0.8396 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.3894 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 -1.3301 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -2.2339 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -2.6157 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -2.1027 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 -2.2892 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.8493 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 0.2654 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 0.7565 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -0.7753 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 0.2752 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 1.5058 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -1.4189 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 0.9707 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -0.0164 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 0.5476 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 0.0722 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 3.6326 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -0.9684 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -3.0355 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 37 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 39 1 0 0 0 0 M CHG 1 9 1 M END > 24798682 > 0.8 > 1 92 104 109 74 120 108 84 71 56 39 68 77 52 4 113 58 49 60 98 30 105 86 48 112 64 99 93 94 59 116 70 7 69 31 35 119 3 20 2 73 125 110 78 57 88 114 89 25 22 81 67 43 76 82 38 80 50 55 100 18 106 41 83 23 37 118 11 91 33 96 87 115 121 66 15 34 79 53 46 101 95 54 75 21 90 72 122 111 6 42 62 61 29 16 107 14 97 28 45 102 44 36 85 17 103 51 124 63 19 117 27 10 65 5 9 47 12 13 40 123 26 32 8 24 > 21 1 1.51 10 0.5 11 0.5 12 0.5 13 0.5 14 0.28 15 0.28 16 0.28 17 0.28 18 0.66 2 -0.55 3 -0.55 37 0.5 38 0.4 39 0.06 4 -0.43 5 -0.77 6 -0.7 7 -0.68 8 -0.57 9 -1.01 > 10 > 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 cation > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 017A65DA00000001 > 24.9025 > 30.458 > 11322862 65 17981334378100978180 12553582 1 18339938081429087760 12788726 201 18340494382720543328 14178342 30 17981881952677901104 14251705 54 17833837444609009890 16752209 62 18262789662359876905 20645477 70 18120647187650209341 20871999 31 18408325462482527412 21634736 98 18334868255199796748 23402539 116 18340759360506453855 23557571 272 18272090475076424136 23558518 356 18050013194476538814 7364860 26 17981043329721305409 81228 2 18337959999839173680 9709674 26 17978505670064829219 > 328.21 7.48 3.7 1.07 2.26 1.88 -0.06 -4.61 -0.97 -1.52 0.28 0.37 0.17 -0.37 > 604.827 > 209.7 > 2 5 10 $$$$