@MOLECULE 76964569 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.2013 -1.3469 3.3523 O.3 1 noname -0.2004 2 O2 9.4150 -1.0300 4.0701 O.2 1 noname -0.2476 3 O3 5.1975 -1.5368 6.3353 O.3 1 noname -0.3600 4 O4 10.4382 4.9622 3.7371 O.2 1 noname -0.2513 5 O5 3.1260 -2.4692 12.2820 O.2 1 noname -0.2466 6 N1 10.4281 -0.8918 1.4225 N.3 1 noname -0.2922 7 N2 12.0245 0.9755 1.8282 N.3 1 noname -0.1133 8 N3 3.4537 -1.8277 7.8261 N.3 1 noname 0.0146 9 N4 13.4949 2.7456 2.2109 N.3 1 noname 0.0906 10 N5 4.9055 -3.5659 8.8119 N.3 1 noname 0.0738 11 N6 11.2151 3.0236 2.7930 N.2 1 noname -0.1591 12 N7 2.4388 -1.1937 9.6865 N.2 1 noname -0.2095 13 N8 13.2336 5.8746 3.7356 N.3 1 noname 0.0015 14 N9 14.8437 4.6901 2.7741 N.2 1 noname -0.2157 15 N10 4.6044 -3.7881 11.1417 N.2 1 noname -0.1575 16 N11 6.1474 -5.1679 10.0103 N.3 1 noname -0.1336 17 C1 8.7789 -2.5531 1.0559 C.3 1 noname -0.0220 18 C2 8.9886 -1.1575 1.6352 C.3 1 noname 0.0972 19 C3 9.1502 -2.5503 -0.4284 C.3 1 noname -0.0608 20 C4 9.6648 -3.5532 1.8014 C.3 1 noname -0.0608 21 C5 8.5905 -1.1672 3.1406 C.2 1 noname 0.1497 22 C6 10.7012 0.5087 1.7408 C.3 1 noname 0.0519 23 C7 6.9955 -1.2704 4.7526 C.3 1 noname 0.0799 24 C8 5.5195 -1.6191 4.9596 C.3 1 noname 0.0729 25 C9 12.2271 2.2392 2.2876 C.2 1 noname -0.0375 26 C10 3.8179 -1.8749 6.4548 C.3 1 noname 0.1175 27 C11 3.9631 -2.5774 8.8215 C.2 1 noname 0.0087 28 C12 3.3141 -2.1589 9.9868 C.2 1 noname 0.0615 29 C13 2.5278 -0.9988 8.3513 C.2 1 noname -0.0341 30 C14 13.7125 3.9916 2.6913 C.2 1 noname 0.0687 31 C15 12.7079 4.7449 3.2808 C.2 1 noname -0.0302 32 C16 11.3873 4.2788 3.2958 C.2 1 noname 0.1207 33 C17 3.6597 -2.7964 11.2001 C.2 1 noname 0.1448 34 C18 5.2330 -4.1886 9.9869 C.2 1 noname -0.0477 35 C19 14.5589 5.8306 3.4487 C.2 1 noname -0.0177 36 H1 7.7332 -2.8397 1.1683 H 1 noname 0.0318 37 H2 8.3591 -0.4597 1.0673 H 1 noname 0.0577 38 H3 10.9801 -1.4945 2.0361 H 1 noname 0.1243 39 H4 9.5149 -4.5504 1.3875 H 1 noname 0.0234 40 H5 9.0003 -3.5475 -0.8423 H 1 noname 0.0234 41 H6 8.5190 -1.8378 -0.9595 H 1 noname 0.0234 42 H7 10.1958 -2.2637 -0.5407 H 1 noname 0.0234 43 H8 9.4003 -3.5552 2.8588 H 1 noname 0.0234 44 H9 10.7104 -3.2666 1.6890 H 1 noname 0.0234 45 H10 10.1328 1.1516 1.0687 H 1 noname 0.0601 46 H11 10.2616 0.7002 2.7197 H 1 noname 0.0601 47 H12 12.4620 0.8697 0.9690 H 1 noname 0.1309 48 H13 7.1789 -0.2509 5.0917 H 1 noname 0.0597 49 H14 7.6642 -1.9249 5.3118 H 1 noname 0.0597 50 H15 4.8989 -0.9203 4.3987 H 1 noname 0.0591 51 H16 5.3019 -2.6283 4.6097 H 1 noname 0.0591 52 H17 3.2182 -1.1575 5.8947 H 1 noname 0.0784 53 H18 3.7189 -2.8816 6.0486 H 1 noname 0.0784 54 H19 14.2171 2.2268 1.8234 H 1 noname 0.0679 55 H20 1.9765 -0.3249 7.8199 H 1 noname 0.1016 56 H21 5.3377 -3.8239 7.9827 H 1 noname 0.0676 57 H22 12.7621 6.5928 4.1859 H 1 noname 0.1539 58 H23 15.2385 6.5477 3.7023 H 1 noname 0.1013 59 H24 6.2520 -5.4910 10.9189 H 1 noname 0.1257 60 H25 5.8558 -5.8961 9.4397 H 1 noname 0.1257 @BOND 1 1 21 1 2 1 23 1 3 2 21 2 4 3 24 1 5 3 26 1 6 4 32 2 7 5 33 2 8 18 6 1 9 6 22 1 10 6 38 1 11 7 22 1 12 7 25 1 13 7 47 1 14 8 26 1 15 8 27 1 16 8 29 1 17 9 25 1 18 9 30 1 19 9 54 1 20 10 27 1 21 10 34 1 22 10 56 1 23 11 25 2 24 11 32 1 25 12 28 1 26 12 29 2 27 13 31 1 28 13 35 1 29 13 57 1 30 14 30 1 31 14 35 2 32 15 33 1 33 15 34 2 34 16 34 1 35 16 59 1 36 16 60 1 37 17 18 1 38 17 19 1 39 17 20 1 40 17 36 1 41 18 21 1 42 18 37 1 43 19 40 1 44 19 41 1 45 19 42 1 46 20 39 1 47 20 43 1 48 20 44 1 49 22 45 1 50 22 46 1 51 23 24 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 26 52 1 57 26 53 1 58 27 28 2 59 28 33 1 60 29 55 1 61 30 31 2 62 31 32 1 63 35 58 1 @SUBSTRUCTURE 1 noname 1