@MOLECULE 72710638 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 7.3265 2.7665 4.4516 O.3 1 noname -0.3921 2 O2 5.4754 0.0981 3.7680 O.3 1 noname -0.2079 3 O3 4.5572 0.9532 5.6384 O.2 1 noname -0.2524 4 N1 2.0259 3.4361 0.4221 N.3 1 noname -0.2943 5 N2 -0.7056 1.7717 2.5529 N.3 1 noname -0.0790 6 C1 3.9580 2.5043 2.5078 C.3 1 noname -0.0208 7 C2 4.3215 3.6812 1.5290 C.3 1 noname -0.0247 8 C3 2.4183 2.3854 2.8060 C.3 1 noname -0.0280 9 C4 1.4392 2.9907 1.7603 C.3 1 noname 0.0485 10 C5 4.8658 2.5491 3.8155 C.3 1 noname 0.0742 11 C6 3.4832 3.6363 0.2402 C.3 1 noname 0.0020 12 C7 5.8078 3.6518 1.0701 C.3 1 noname -0.0464 13 C8 6.2815 3.2352 3.5932 C.3 1 noname 0.0666 14 C9 6.8241 3.1654 2.1393 C.3 1 noname -0.0259 15 C10 0.2001 2.1456 1.6115 C.2 1 noname -0.1109 16 C11 1.7816 2.6406 -0.8031 C.3 1 noname 0.0030 17 C12 -0.2426 1.7048 0.3555 C.2 1 noname -0.0255 18 C13 0.4135 1.9588 -0.9419 C.3 1 noname 0.0258 19 C14 4.9597 1.1307 4.4683 C.2 1 noname 0.1420 20 C15 -1.4825 1.1180 0.5401 C.2 1 noname -0.0298 21 C16 -1.7271 1.1341 1.9325 C.2 1 noname -0.0876 22 C17 -2.4438 0.6490 -0.4094 C.2 1 noname -0.0395 23 C18 -2.9506 0.6390 2.4694 C.2 1 noname -0.0438 24 C19 -3.6727 0.1827 0.1206 C.2 1 noname -0.0540 25 C20 -3.9264 0.1849 1.5309 C.2 1 noname -0.0511 26 C21 6.1461 -0.9545 4.4452 C.3 1 noname 0.0453 27 H1 4.1969 1.5872 1.9524 H 1 noname 0.0316 28 H2 4.1421 4.6470 2.0050 H 1 noname 0.0319 29 H3 2.1619 1.3406 2.9816 H 1 noname 0.0289 30 H4 2.2107 2.9212 3.7322 H 1 noname 0.0289 31 H5 1.1068 3.9220 2.2290 H 1 noname 0.0531 32 H6 4.3679 3.1864 4.5602 H 1 noname 0.0439 33 H7 3.6559 4.5444 -0.3373 H 1 noname 0.0433 34 H8 3.8261 2.7765 -0.3353 H 1 noname 0.0433 35 H9 5.8995 3.0365 0.1751 H 1 noname 0.0271 36 H10 6.0522 4.6767 0.7907 H 1 noname 0.0271 37 H11 6.2011 4.3070 3.8276 H 1 noname 0.0608 38 H12 7.1277 2.1431 1.9135 H 1 noname 0.0293 39 H13 7.7450 3.7433 2.0618 H 1 noname 0.0293 40 H14 1.9704 3.2583 -1.6810 H 1 noname 0.0434 41 H15 2.5232 1.8423 -0.7723 H 1 noname 0.0434 42 H16 -0.2373 2.5733 -1.5640 H 1 noname 0.0330 43 H17 0.4827 1.0337 -1.5141 H 1 noname 0.0330 44 H18 -0.6331 1.9337 3.5065 H 1 noname 0.1525 45 H19 7.0802 2.9308 5.3858 H 1 noname 0.2104 46 H20 -2.2555 0.6502 -1.4119 H 1 noname 0.0629 47 H21 -3.1210 0.6104 3.4746 H 1 noname 0.0642 48 H22 -4.3919 -0.1619 -0.5154 H 1 noname 0.0622 49 H23 -4.8280 -0.1467 1.8736 H 1 noname 0.0623 50 H24 6.4908 -1.6916 3.7200 H 1 noname 0.0536 51 H25 5.4612 -1.4289 5.1480 H 1 noname 0.0536 52 H26 7.0012 -0.5509 4.9875 H 1 noname 0.0536 @BOND 1 13 1 1 2 1 45 1 3 2 19 1 4 2 26 1 5 3 19 2 6 4 9 1 7 4 11 1 8 4 16 1 9 5 15 1 10 5 21 1 11 5 44 1 12 6 7 1 13 6 8 1 14 6 10 1 15 6 27 1 16 7 11 1 17 7 12 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 15 1 23 9 31 1 24 10 13 1 25 10 19 1 26 10 32 1 27 11 33 1 28 11 34 1 29 12 14 1 30 12 35 1 31 12 36 1 32 13 14 1 33 13 37 1 34 14 38 1 35 14 39 1 36 15 17 2 37 16 18 1 38 16 40 1 39 16 41 1 40 17 18 1 41 17 20 1 42 18 42 1 43 18 43 1 44 20 21 1 45 20 22 2 46 21 23 2 47 22 24 1 48 22 46 1 49 23 25 1 50 23 47 1 51 24 25 2 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 26 52 1 @SUBSTRUCTURE 1 noname 1