@MOLECULE 125349 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.3058 -4.6937 -4.4574 O.2 1 noname -0.2964 2 C1 3.3060 -4.4656 -3.7432 C.2 1 noname 0.0404 3 N1 3.2440 -3.5354 -2.7807 N.3 1 noname -0.0711 4 C2 4.5419 -5.2126 -3.9578 C.3 1 noname 0.0097 5 C3 4.4534 -3.2805 -1.9394 C.3 1 noname 0.0072 6 C4 1.9708 -2.7855 -2.5807 C.3 1 noname 0.0072 7 C5 4.2072 -2.4179 -0.6689 C.3 1 noname -0.0237 8 C6 2.2113 -1.3473 -2.0851 C.3 1 noname -0.0237 9 C7 3.1555 -1.2736 -0.8078 C.3 1 noname 0.0180 10 N2 2.3988 -1.0673 0.4024 N.3 1 noname -0.0936 11 C8 1.5938 0.0365 0.4248 C.2 1 noname 0.0453 12 C9 3.2767 -1.0314 1.5052 C.3 1 noname -0.0067 13 N3 2.1748 1.2551 0.2530 N.2 1 noname -0.2402 14 C10 0.1938 -0.0791 0.3951 C.2 1 noname -0.0134 15 C11 1.4804 2.3693 -0.0903 C.2 1 noname 0.0499 16 C12 -0.5485 1.0941 0.0094 C.2 1 noname 0.0540 17 C13 -0.5136 -1.2454 0.7631 C.2 1 noname -0.0071 18 N4 0.1318 2.2567 -0.2422 N.2 1 noname -0.2503 19 C14 -1.9690 1.1097 -0.0850 C.2 1 noname -0.0039 20 C15 -1.9246 -1.1878 0.9512 C.2 1 noname -0.0311 21 C16 -2.6315 -0.0398 0.4097 C.2 1 noname -0.0216 22 C17 -2.5385 -2.1541 1.8811 C.2 1 noname -0.0206 23 C18 -3.9051 -1.9825 2.2958 C.2 1 noname 0.0106 24 C19 -1.7758 -3.2134 2.5250 C.2 1 noname -0.0267 25 C20 -4.4258 -2.8413 3.2807 C.2 1 noname 0.0438 26 C21 -2.2776 -4.0871 3.5212 C.2 1 noname 0.0021 27 N5 -5.6516 -2.8920 3.8094 N.2 1 noname -0.2007 28 C22 -3.6326 -3.8489 3.8517 C.2 1 noname 0.0270 29 C23 -5.6425 -3.9212 4.6791 C.2 1 noname 0.1318 30 O2 -4.4194 -4.5158 4.7180 O.3 1 noname -0.3546 31 N6 -6.6980 -4.3077 5.4086 N.3 1 noname -0.0643 32 H1 4.9788 -5.4767 -2.9947 H 1 noname 0.0324 33 H2 4.3245 -6.1211 -4.5195 H 1 noname 0.0324 34 H3 5.2453 -4.5979 -4.5195 H 1 noname 0.0324 35 H4 4.7584 -4.2656 -1.5863 H 1 noname 0.0436 36 H5 5.1190 -2.7006 -2.5788 H 1 noname 0.0436 37 H6 1.5197 -2.7059 -3.5697 H 1 noname 0.0436 38 H7 1.4451 -3.3093 -1.7824 H 1 noname 0.0436 39 H8 3.7917 -3.1050 0.0683 H 1 noname 0.0296 40 H9 5.1556 -1.9174 -0.4736 H 1 noname 0.0296 41 H10 2.7439 -0.8482 -2.8946 H 1 noname 0.0296 42 H11 1.2334 -0.9831 -1.7701 H 1 noname 0.0296 43 H12 3.7431 -0.3578 -0.8728 H 1 noname 0.0472 44 H13 3.5192 -2.0495 1.8099 H 1 noname 0.0398 45 H14 4.1910 -0.5085 1.2249 H 1 noname 0.0398 46 H15 2.7984 -0.5085 2.3334 H 1 noname 0.0398 47 H16 1.9884 3.3221 -0.2390 H 1 noname 0.1062 48 H17 0.0253 -2.1828 0.9009 H 1 noname 0.0637 49 H18 -2.5164 1.9508 -0.5103 H 1 noname 0.0645 50 H19 -3.7209 -0.0409 0.3724 H 1 noname 0.0629 51 H20 -4.5411 -1.2080 1.8672 H 1 noname 0.0652 52 H21 -0.7362 -3.3661 2.2353 H 1 noname 0.0630 53 H22 -1.6783 -4.8682 3.9888 H 1 noname 0.0651 54 H23 -7.3965 -3.6320 5.6836 H 1 noname 0.1278 55 H24 -6.7950 -5.2747 5.6836 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 16 18 1 21 17 20 1 22 19 21 1 23 20 22 1 24 20 21 2 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 2 33 28 30 1 34 29 31 1 35 29 30 1 36 4 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 12 44 1 49 12 45 1 50 12 46 1 51 15 47 1 52 17 48 1 53 19 49 1 54 21 50 1 55 23 51 1 56 24 52 1 57 26 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1