@MOLECULE 121488134 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 7.8879 -1.5694 4.2419 O.3 1 noname -0.3949 2 O2 1.5838 -0.7877 -4.0024 O.2 1 noname -0.2771 3 N1 3.6041 -1.2327 -0.2680 N.3 1 noname -0.2897 4 N2 5.9343 -2.3459 1.2141 N.3 1 noname -0.2984 5 N3 2.0776 0.6702 -2.2795 N.3 1 noname -0.1369 6 C1 2.2429 -0.9040 0.2676 C.3 1 noname 0.0626 7 C2 4.7375 -0.3215 0.1455 C.3 1 noname 0.0120 8 C3 3.9236 -2.7008 -0.2747 C.3 1 noname 0.0120 9 C4 6.0993 -1.0127 0.5422 C.3 1 noname 0.0112 10 C5 4.6837 -3.1377 1.0145 C.3 1 noname 0.0112 11 C6 1.9289 0.5525 0.1964 C.2 1 noname -0.0204 12 C7 1.1956 -1.7150 -0.4618 C.2 1 noname 0.0025 13 C8 6.1997 -2.2066 2.6451 C.3 1 noname 0.0216 14 C9 1.9587 1.2587 -1.0622 C.2 1 noname -0.0113 15 C10 0.9104 -1.5544 -1.8701 C.2 1 noname 0.0003 16 C11 1.7309 1.2824 1.4197 C.2 1 noname -0.0433 17 C12 0.5989 -2.8107 0.2579 C.2 1 noname -0.0345 18 C13 7.6301 -1.7047 2.8520 C.3 1 noname 0.0559 19 C14 1.5342 -0.5525 -2.7757 C.2 1 noname 0.0875 20 C15 1.8768 2.6822 -1.1006 C.2 1 noname -0.0334 21 C16 0.0717 -2.4734 -2.5536 C.2 1 noname -0.0099 22 C17 1.6270 2.6945 1.3671 C.2 1 noname -0.0593 23 C18 -0.2165 -3.7345 -0.4342 C.2 1 noname -0.0362 24 C19 1.7135 3.3836 0.1227 C.2 1 noname -0.0535 25 C20 -0.4808 -3.5677 -1.8249 C.2 1 noname -0.0446 26 H1 2.2814 -1.2041 1.3219 H 1 noname 0.0570 27 H2 4.4067 0.3234 0.9596 H 1 noname 0.0444 28 H3 4.9054 0.4081 -0.6467 H 1 noname 0.0444 29 H4 3.0003 -3.2733 -0.3636 H 1 noname 0.0444 30 H5 4.6258 -2.8703 -1.0909 H 1 noname 0.0444 31 H6 4.0328 -3.0132 1.8799 H 1 noname 0.0443 32 H7 4.9272 -4.2001 1.0056 H 1 noname 0.0443 33 H8 6.6692 -0.3472 1.1905 H 1 noname 0.0443 34 H9 6.5923 -1.2100 -0.4097 H 1 noname 0.0443 35 H10 5.4981 -1.4928 3.0769 H 1 noname 0.0454 36 H11 6.0799 -3.1741 3.1327 H 1 noname 0.0454 37 H12 1.6664 0.7912 2.3113 H 1 noname 0.0626 38 H13 0.7635 -2.9189 1.2587 H 1 noname 0.0626 39 H14 7.7498 -0.7373 2.3644 H 1 noname 0.0576 40 H15 8.3316 -2.4186 2.4202 H 1 noname 0.0576 41 H16 2.6204 1.1610 -2.9162 H 1 noname 0.1374 42 H17 1.9343 3.1845 -1.9865 H 1 noname 0.0639 43 H18 -0.1316 -2.3534 -3.5459 H 1 noname 0.0630 44 H19 1.4888 3.2231 2.2284 H 1 noname 0.0622 45 H20 -0.6193 -4.5272 0.0657 H 1 noname 0.0622 46 H21 1.6570 4.4020 0.1108 H 1 noname 0.0623 47 H22 -1.0749 -4.2423 -2.3069 H 1 noname 0.0622 48 H23 8.8041 -1.2480 4.3744 H 1 noname 0.2100 @BOND 1 1 18 1 2 1 48 1 3 2 19 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 9 1 8 4 10 1 9 4 13 1 10 5 14 1 11 5 19 1 12 5 41 1 13 6 11 1 14 6 12 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 33 1 23 9 34 1 24 10 31 1 25 10 32 1 26 11 14 1 27 11 16 2 28 12 15 1 29 12 17 2 30 13 18 1 31 13 35 1 32 13 36 1 33 14 20 2 34 15 19 1 35 15 21 2 36 16 22 1 37 16 37 1 38 17 23 1 39 17 38 1 40 18 39 1 41 18 40 1 42 20 24 1 43 20 42 1 44 21 25 1 45 21 43 1 46 22 24 2 47 22 44 1 48 23 25 2 49 23 45 1 50 24 46 1 51 25 47 1 @SUBSTRUCTURE 1 noname 1