@MOLECULE 25084 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 5.5808 3.3175 -1.6665 O.3 1 noname -0.2853 2 C1 5.1706 2.6114 -0.5915 C.2 1 noname 0.0076 3 C2 3.8871 2.0787 -0.5583 C.2 1 noname -0.0017 4 C3 6.0316 2.4171 0.4823 C.2 1 noname -0.0192 5 C4 3.4647 1.3518 0.5486 C.2 1 noname -0.0188 6 C5 5.6092 1.6901 1.5892 C.2 1 noname -0.0428 7 C6 2.1812 0.8191 0.5817 C.2 1 noname 0.0672 8 C7 4.3258 1.1574 1.6223 C.2 1 noname -0.0413 9 N1 1.5461 0.4455 -0.5719 N.2 1 noname -0.1861 10 C8 1.4982 0.6492 1.8075 C.2 1 noname 0.0618 11 C9 0.2861 -0.0846 -0.6161 C.2 1 noname 0.0635 12 N2 0.2397 0.1226 1.7947 N.2 1 noname -0.2097 13 C10 2.0992 1.0128 3.0069 C.2 1 noname -0.0190 14 N3 -0.3038 -0.4420 -1.7989 N.2 1 noname -0.2292 15 C11 -0.4004 -0.2530 0.6419 C.2 1 noname 0.0189 16 C12 1.4176 0.8409 4.2060 C.2 1 noname -0.0021 17 C13 3.3820 1.5483 3.0072 C.2 1 noname -0.0418 18 C14 -1.5646 -0.9686 -1.8020 C.2 1 noname 0.0945 19 C15 -1.6981 -0.7973 0.6138 C.2 1 noname 0.0816 20 C16 2.0186 1.2045 5.4054 C.2 1 noname 0.0075 21 C17 3.9830 1.9119 4.2066 C.2 1 noname -0.0429 22 N4 -2.2181 -1.1295 -0.6111 N.2 1 noname -0.2344 23 N5 -2.1517 -1.3219 -2.9536 N.3 1 noname -0.0773 24 N6 -2.3987 -0.9839 1.7407 N.3 1 noname -0.1005 25 O2 1.3566 1.0376 6.5701 O.3 1 noname -0.2853 26 C18 3.3013 1.7400 5.4058 C.2 1 noname -0.0196 27 H1 5.8468 2.7134 -2.3636 H 1 noname 0.2181 28 H2 3.2119 2.2311 -1.4003 H 1 noname 0.0657 29 H3 7.0381 2.8348 0.4563 H 1 noname 0.0650 30 H4 6.2844 1.5377 2.4312 H 1 noname 0.0623 31 H5 3.9945 0.5874 2.4903 H 1 noname 0.0629 32 H6 0.4117 0.4210 4.2058 H 1 noname 0.0657 33 H7 3.9165 1.6830 2.0669 H 1 noname 0.0629 34 H8 4.9889 2.3318 4.2069 H 1 noname 0.0623 35 H9 -3.1522 -1.4551 -2.9902 H 1 noname 0.1273 36 H10 -1.5937 -1.4551 -3.7848 H 1 noname 0.1273 37 H11 -1.9199 -1.0542 2.6272 H 1 noname 0.1258 38 H12 -3.4056 -1.0542 1.7036 H 1 noname 0.1258 39 H13 1.2549 0.0999 6.7488 H 1 noname 0.2181 40 H14 3.7726 2.0252 6.3463 H 1 noname 0.0650 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 19 22 1 27 20 25 1 28 20 26 2 29 21 26 1 30 1 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 8 31 1 35 16 32 1 36 17 33 1 37 21 34 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1