@MOLECULE 178408 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 0.2222 -6.2498 -0.3100 O.2 1 noname -0.2883 2 C1 1.3763 -5.7855 -0.1880 C.2 1 noname 0.0383 3 N1 1.7578 -4.6499 0.6649 N.3 1 noname -0.0608 4 C2 2.5832 -6.2866 -0.8764 C.2 1 noname 0.0423 5 C3 1.6907 -3.3669 -0.0687 C.3 1 noname 0.0353 6 C4 2.1407 -4.7692 2.0166 C.3 1 noname 0.0034 7 C5 3.1193 -5.4538 -1.8960 C.2 1 noname 0.1076 8 C6 3.2243 -7.5286 -0.5328 C.2 1 noname 0.0738 9 C7 2.7675 -3.2026 -1.1782 C.3 1 noname 0.0843 10 C8 3.6549 -4.9713 2.1019 C.3 1 noname -0.0519 11 O2 2.6475 -4.1893 -2.2297 O.3 1 noname -0.2253 12 N2 4.1719 -5.9111 -2.6296 N.2 1 noname -0.2066 13 N3 4.2649 -7.8337 -1.3292 N.2 1 noname -0.2353 14 C9 2.9526 -8.5195 0.5257 C.2 1 noname -0.0254 15 C10 2.6684 -1.7999 -1.7812 C.3 1 noname -0.0342 16 C11 4.1231 -3.4396 -0.5096 C.3 1 noname -0.0342 17 C12 4.7439 -7.1165 -2.3731 C.2 1 noname 0.1041 18 C13 3.7150 -9.7486 0.6425 C.2 1 noname -0.0196 19 C14 1.9103 -8.2913 1.4971 C.2 1 noname -0.0196 20 N4 5.7573 -7.6668 -3.0962 N.3 1 noname -0.0512 21 C15 3.4429 -10.7121 1.6665 C.2 1 noname -0.0226 22 C16 1.6023 -9.2188 2.5276 C.2 1 noname -0.0226 23 C17 6.9896 -6.9495 -3.3397 C.3 1 noname 0.0380 24 C18 5.6520 -9.0588 -3.4846 C.3 1 noname 0.0299 25 C19 2.3831 -10.4176 2.5827 C.2 1 noname -0.0056 26 C20 8.2744 -7.8487 -3.1911 C.3 1 noname 0.0625 27 C21 7.0855 -5.7606 -2.3815 C.3 1 noname -0.0468 28 C22 6.7579 -9.8599 -2.7228 C.3 1 noname 0.0600 29 N5 2.1072 -11.3111 3.5424 N.3 1 noname -0.1097 30 O3 8.0587 -9.1897 -2.6352 O.3 1 noname -0.3783 31 C23 0.8576 -11.4253 4.0124 C.2 1 noname 0.1444 32 O4 -0.0509 -10.6983 3.5554 O.2 1 noname -0.2285 33 O5 0.5796 -12.3255 4.9793 O.3 1 noname -0.1360 34 C24 -0.6794 -12.4405 5.4527 C.2 1 noname 0.0162 35 C25 -0.9655 -13.3674 6.4483 C.2 1 noname 0.0123 36 C26 -1.6895 -11.6321 4.9446 C.2 1 noname -0.0283 37 C27 -2.2618 -13.4858 6.9358 C.2 1 noname 0.0122 38 C28 -2.9858 -11.7506 5.4321 C.2 1 noname -0.0392 39 O6 -2.5397 -14.3860 7.9027 O.3 1 noname -0.2755 40 C29 -3.2720 -12.6774 6.4277 C.2 1 noname -0.0315 41 C30 -2.3700 -13.7806 9.1760 C.3 1 noname 0.0423 42 H1 0.7240 -3.3857 -0.5718 H 1 noname 0.0465 43 H2 1.8988 -2.6063 0.6838 H 1 noname 0.0465 44 H3 1.9001 -3.8079 2.4706 H 1 noname 0.0433 45 H4 1.6560 -5.6775 2.3747 H 1 noname 0.0433 46 H5 3.9577 -5.0117 3.1482 H 1 noname 0.0243 47 H6 3.9251 -5.9052 1.6091 H 1 noname 0.0243 48 H7 4.1605 -4.1409 1.6091 H 1 noname 0.0243 49 H8 2.6163 -1.0628 -0.9800 H 1 noname 0.0260 50 H9 3.5469 -1.6062 -2.3967 H 1 noname 0.0260 51 H10 1.7714 -1.7316 -2.3967 H 1 noname 0.0260 52 H11 4.0027 -3.4185 0.5735 H 1 noname 0.0260 53 H12 4.5129 -4.4112 -0.8130 H 1 noname 0.0260 54 H13 4.8195 -2.6579 -0.8130 H 1 noname 0.0260 55 H14 4.5197 -9.9553 -0.0631 H 1 noname 0.0630 56 H15 1.3263 -7.3721 1.4501 H 1 noname 0.0630 57 H16 4.0199 -11.6335 1.7455 H 1 noname 0.0639 58 H17 0.8041 -9.0200 3.2427 H 1 noname 0.0639 59 H18 6.8758 -6.6223 -4.3732 H 1 noname 0.0493 60 H19 4.6784 -9.3936 -3.1268 H 1 noname 0.0459 61 H20 5.8805 -9.0874 -4.5500 H 1 noname 0.0459 62 H21 8.6438 -8.0386 -4.1989 H 1 noname 0.0582 63 H22 8.9169 -7.3609 -2.4581 H 1 noname 0.0582 64 H23 7.0565 -6.1198 -1.3528 H 1 noname 0.0247 65 H24 8.0213 -5.2291 -2.5545 H 1 noname 0.0247 66 H25 6.2471 -5.0859 -2.5545 H 1 noname 0.0247 67 H26 6.4289 -9.9456 -1.6872 H 1 noname 0.0580 68 H27 6.9567 -10.7580 -3.3076 H 1 noname 0.0580 69 H28 2.8413 -11.8985 3.9116 H 1 noname 0.1396 70 H29 -0.1734 -14.0013 6.8468 H 1 noname 0.0678 71 H30 -1.4651 -10.9053 4.1639 H 1 noname 0.0650 72 H31 -3.7780 -11.1167 5.0337 H 1 noname 0.0624 73 H32 -4.2885 -12.7703 6.8100 H 1 noname 0.0650 74 H33 -2.2687 -14.5553 9.9360 H 1 noname 0.0535 75 H34 -1.4734 -13.1609 9.1670 H 1 noname 0.0535 76 H35 -3.2377 -13.1609 9.4022 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 1 43 37 40 2 44 38 40 1 45 39 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 10 46 1 51 10 47 1 52 10 48 1 53 15 49 1 54 15 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 16 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 26 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 27 66 1 71 28 67 1 72 28 68 1 73 29 69 1 74 35 70 1 75 36 71 1 76 38 72 1 77 40 73 1 78 41 74 1 79 41 75 1 80 41 76 1 @SUBSTRUCTURE 1 noname 1