@MOLECULE 50305551 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.8161 0.4150 0.3712 S.3 1 noname -0.2069 2 C1 0.0618 0.3072 0.4141 C.2 1 noname 0.0277 3 C2 1.9885 2.1746 0.2740 C.2 1 noname 0.0330 4 C3 -0.8814 -0.7654 0.4568 C.2 1 noname 0.0625 5 C4 -0.3673 1.6509 0.2932 C.2 1 noname 0.0804 6 C5 0.6596 2.6216 0.2289 C.2 1 noname 0.0293 7 N1 -2.1999 -0.3585 0.3955 N.2 1 noname -0.2179 8 C6 -0.5606 -2.1656 0.4265 C.2 1 noname 0.0067 9 N2 -1.6997 1.9161 0.2156 N.2 1 noname -0.2154 10 C7 -2.6389 0.9326 0.2725 C.2 1 noname 0.0810 11 C8 -1.5406 -3.1038 0.2580 C.2 1 noname -0.0341 12 C9 0.8570 -2.6115 0.3542 C.3 1 noname -0.0023 13 C10 -3.9955 1.2284 0.2079 C.2 1 noname -0.0186 14 C11 -1.2607 -4.4947 -0.1551 C.3 1 noname 0.0655 15 C12 0.9866 -3.5213 -0.9054 C.3 1 noname 0.0512 16 C13 -4.4140 2.5481 0.0831 C.2 1 noname -0.0120 17 C14 -4.9337 0.2046 0.2683 C.2 1 noname -0.0120 18 O1 -0.0297 -4.5943 -0.9644 O.3 1 noname -0.3769 19 C15 -5.7706 2.8439 0.0185 C.2 1 noname -0.0223 20 C16 -6.2904 0.5004 0.2038 C.2 1 noname -0.0223 21 C17 -6.7088 1.8200 0.0789 C.2 1 noname -0.0034 22 N3 -8.0166 2.1052 0.0167 N.3 1 noname -0.1344 23 C18 -8.4703 3.2754 0.4862 C.2 1 noname 0.0382 24 O2 -9.6903 3.5414 0.4281 O.2 1 noname -0.2747 25 N4 -7.6161 4.1604 1.0178 N.3 1 noname -0.0587 26 C19 -8.0935 5.3918 1.5118 C.3 1 noname 0.0011 27 C20 -6.9224 6.2100 2.0596 C.3 1 noname -0.0521 28 H1 2.8088 2.8919 0.2456 H 1 noname 0.0740 29 H2 0.4331 3.6847 0.1469 H 1 noname 0.0654 30 H3 -2.5497 -2.7413 0.4540 H 1 noname 0.0603 31 H4 1.4554 -1.7160 0.1869 H 1 noname 0.0340 32 H5 1.0333 -3.2280 1.2356 H 1 noname 0.0340 33 H6 -1.0684 -5.0523 0.7615 H 1 noname 0.0611 34 H7 -2.0805 -4.7892 -0.8103 H 1 noname 0.0611 35 H8 0.7819 -2.8933 -1.7724 H 1 noname 0.0569 36 H9 1.9402 -4.0427 -0.8230 H 1 noname 0.0569 37 H10 -3.6782 3.3509 0.0357 H 1 noname 0.0630 38 H11 -4.6056 -0.8302 0.3662 H 1 noname 0.0630 39 H12 -6.0987 3.8787 -0.0794 H 1 noname 0.0639 40 H13 -7.0261 -0.3025 0.2511 H 1 noname 0.0639 41 H14 -8.6604 1.4381 -0.3841 H 1 noname 0.1384 42 H15 -6.6390 3.9063 1.0455 H 1 noname 0.1323 43 H16 -8.4964 5.9141 0.6441 H 1 noname 0.0430 44 H17 -8.7473 5.1344 2.3451 H 1 noname 0.0430 45 H18 -6.9459 6.1936 3.1492 H 1 noname 0.0243 46 H19 -5.9838 5.7801 1.7099 H 1 noname 0.0243 47 H20 -7.0033 7.2392 1.7099 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 18 1 21 16 19 1 22 17 20 2 23 19 21 2 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1