@MOLECULE 50341047 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.1271 6.7479 -2.8172 O.2 1 noname -0.2831 2 C1 0.5650 5.6562 -3.2402 C.2 1 noname 0.0443 3 N1 1.0620 5.5693 -4.4816 N.3 1 noname -0.0685 4 C2 0.5365 4.5323 -2.4228 C.2 1 noname 0.0560 5 C3 0.5671 6.4102 -5.4995 C.3 1 noname -0.0085 6 O2 -0.3831 4.2923 -1.4544 O.3 1 noname -0.3446 7 C4 1.4438 3.4843 -2.4720 C.2 1 noname 0.0342 8 C5 -0.0940 3.1063 -0.8722 C.2 1 noname 0.0819 9 C6 1.0443 2.5770 -1.4965 C.2 1 noname 0.0163 10 N2 -0.8274 2.5946 0.1582 N.3 1 noname 0.0522 11 C7 -0.5397 1.3821 0.6741 C.2 1 noname 0.0122 12 N3 -1.0238 0.3065 0.0229 N.2 1 noname -0.2296 13 N4 0.3635 1.0545 1.6472 N.3 1 noname 0.0019 14 C8 -0.4015 -0.7367 0.5738 C.2 1 noname 0.0076 15 C9 1.0510 1.9115 2.4860 C.2 1 noname 0.1040 16 C10 0.4702 -0.2875 1.5964 C.2 1 noname -0.0647 17 C11 -0.5975 -2.1001 0.2488 C.2 1 noname -0.0099 18 N5 0.5027 3.1189 2.8137 N.2 1 noname -0.2231 19 N6 2.2662 1.5392 3.0051 N.2 1 noname -0.2440 20 C12 1.2250 -1.2302 2.3620 C.2 1 noname -0.0354 21 C13 0.1354 -3.0326 1.0349 C.2 1 noname -0.0437 22 C14 1.1427 3.9466 3.6926 C.2 1 noname 0.0931 23 C15 2.9248 2.3478 3.8856 C.2 1 noname 0.0654 24 C16 1.0336 -2.6137 2.0698 C.2 1 noname -0.0472 25 N7 2.3369 3.5386 4.2188 N.2 1 noname -0.2522 26 N8 0.6126 5.1299 4.0307 N.3 1 noname -0.0767 27 C17 4.2120 1.9564 4.4526 C.3 1 noname 0.0700 28 H1 1.7899 4.8886 -4.6456 H 1 noname 0.1310 29 H2 0.1717 5.8019 -6.3130 H 1 noname 0.0396 30 H3 -0.2268 7.0393 -5.0971 H 1 noname 0.0396 31 H4 1.3740 7.0393 -5.8753 H 1 noname 0.0396 32 H5 2.2985 3.3923 -3.1423 H 1 noname 0.0653 33 H6 1.5314 1.6298 -1.2650 H 1 noname 0.0662 34 H7 -1.5965 3.1222 0.5457 H 1 noname 0.1391 35 H8 -1.2677 -2.4110 -0.5527 H 1 noname 0.0645 36 H9 1.9190 -0.9069 3.1379 H 1 noname 0.0643 37 H10 0.0052 -4.0969 0.8389 H 1 noname 0.0623 38 H11 1.5808 -3.3607 2.6449 H 1 noname 0.0623 39 H12 1.2111 5.9335 4.1582 H 1 noname 0.1273 40 H13 -0.3854 5.2183 4.1582 H 1 noname 0.1273 41 H14 4.1505 1.9751 5.5407 H 1 noname 0.0312 42 H15 4.4644 0.9495 4.1202 H 1 noname 0.0312 43 H16 4.9822 2.6524 4.1202 H 1 noname 0.0312 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 6 8 1 8 7 9 1 9 8 10 1 10 8 9 2 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 14 16 2 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 2 25 20 24 2 26 21 24 1 27 22 25 2 28 22 26 1 29 23 27 1 30 23 25 1 31 3 28 1 32 5 29 1 33 5 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 17 35 1 39 20 36 1 40 21 37 1 41 24 38 1 42 26 39 1 43 26 40 1 44 27 41 1 45 27 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1