@MOLECULE DB01069 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 0.6182 -1.5335 -0.3329 S.3 1 noname -0.0979 2 C1 2.3379 -1.4617 0.0368 C.2 1 noname -0.0260 3 C2 -0.0251 0.0543 0.0478 C.2 1 noname -0.0260 4 C3 2.9487 -0.1938 0.3353 C.2 1 noname -0.0055 5 C4 3.0959 -2.6684 0.0665 C.2 1 noname -0.0369 6 C5 0.8860 1.1065 0.3989 C.2 1 noname -0.0055 7 C6 -1.4083 0.3118 -0.1561 C.2 1 noname -0.0369 8 N1 2.2291 0.9489 0.4512 N.3 1 noname -0.0078 9 C7 4.3451 -0.1081 0.6087 C.2 1 noname -0.0515 10 C8 4.4874 -2.5733 0.3710 C.2 1 noname -0.0768 11 C9 0.4029 2.4328 0.5914 C.2 1 noname -0.0515 12 C10 -1.8782 1.6584 -0.0057 C.2 1 noname -0.0768 13 C11 2.8518 1.9738 -0.2905 C.3 1 noname 0.0236 14 C12 5.1040 -1.3142 0.6259 C.2 1 noname -0.0584 15 C13 -0.9812 2.7061 0.3751 C.2 1 noname -0.0584 16 C14 2.9257 1.5648 -1.7630 C.3 1 noname 0.0197 17 N2 3.5713 2.6274 -2.5321 N.3 1 noname -0.3053 18 C15 3.7381 0.2749 -1.8939 C.3 1 noname -0.0483 19 C16 2.7951 3.8600 -2.4070 C.3 1 noname -0.0133 20 C17 3.6420 2.2367 -3.9391 C.3 1 noname -0.0133 21 H1 2.6273 -3.6313 -0.1367 H 1 noname 0.0635 22 H2 -2.0879 -0.4987 -0.4197 H 1 noname 0.0635 23 H3 4.8200 0.8543 0.7995 H 1 noname 0.0639 24 H4 5.0911 -3.4800 0.4096 H 1 noname 0.0623 25 H5 1.0827 3.2271 0.8997 H 1 noname 0.0639 26 H6 -2.9289 1.8881 -0.1829 H 1 noname 0.0623 27 H7 2.1865 2.8334 -0.2096 H 1 noname 0.0455 28 H8 3.8688 2.0333 0.0971 H 1 noname 0.0455 29 H9 6.1726 -1.2730 0.8372 H 1 noname 0.0623 30 H10 -1.3558 3.7219 0.5016 H 1 noname 0.0623 31 H11 1.9258 1.4336 -2.1767 H 1 noname 0.0477 32 H12 3.9778 -0.1058 -0.9010 H 1 noname 0.0247 33 H13 3.1545 -0.4685 -2.4369 H 1 noname 0.0247 34 H14 4.6606 0.4800 -2.4369 H 1 noname 0.0247 35 H15 2.6490 4.0920 -1.3520 H 1 noname 0.0394 36 H16 3.3319 4.6778 -2.8879 H 1 noname 0.0394 37 H17 1.8257 3.7293 -2.8879 H 1 noname 0.0394 38 H18 3.6458 1.1493 -4.0144 H 1 noname 0.0394 39 H19 2.7776 2.6347 -4.4706 H 1 noname 0.0394 40 H20 4.5553 2.6347 -4.3813 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 16 17 1 20 16 18 1 21 17 19 1 22 17 20 1 23 5 21 1 24 7 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 @SUBSTRUCTURE 1 noname 1