@MOLECULE 115935 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6075 0.4097 0.2200 Cl 1 noname -0.0707 2 C1 2.1002 1.1612 0.1245 C.2 1 noname 0.0390 3 C2 1.5106 2.4955 0.0708 C.2 1 noname 0.0305 4 C3 1.3017 0.0413 0.0975 C.2 1 noname 0.0143 5 C4 2.2632 3.7575 0.0931 C.2 1 noname 0.0602 6 C5 0.0559 2.5635 -0.0112 C.2 1 noname 0.0033 7 C6 -0.0935 0.0710 0.0191 C.2 1 noname -0.0012 8 O1 1.5710 4.8202 0.0380 O.2 1 noname -0.2804 9 N1 3.6462 3.9828 0.1666 N.3 1 noname 0.0225 10 C7 -0.7261 1.3625 -0.0360 C.2 1 noname -0.0153 11 C8 -0.7666 -1.2131 0.0010 C.2 1 noname 0.0475 12 O2 4.0731 5.2114 0.1712 O.3 1 noname -0.3041 13 C9 4.7741 3.1281 0.2427 C.3 1 noname 0.0214 14 N2 -2.1337 -1.1386 -0.0754 N.2 1 noname -0.2225 15 C10 -0.1556 -2.5326 0.0548 C.2 1 noname 0.0404 16 C11 4.3029 5.6377 -1.1637 C.3 1 noname 0.0581 17 C12 -2.9562 -2.2078 -0.1042 C.2 1 noname 0.0454 18 C13 1.1405 -2.7515 0.1303 C.1 1 noname -0.0101 19 C14 -1.0411 -3.6381 0.0238 C.2 1 noname 0.0369 20 N3 -2.3789 -3.4286 -0.0532 N.2 1 noname -0.2311 21 C15 2.3301 -2.8409 0.2016 C.1 1 noname -0.0269 22 C16 -0.6558 -5.0629 0.0686 C.3 1 noname 0.0467 23 C17 3.6127 -2.9106 0.2838 C.2 1 noname -0.0258 24 C18 -0.4428 -5.5786 -1.3560 C.3 1 noname -0.0597 25 C19 4.2141 -2.9097 1.5724 C.2 1 noname 0.0129 26 C20 4.3810 -2.9540 -0.9143 C.2 1 noname -0.0243 27 N4 5.5795 -2.9857 1.5932 N.2 1 noname -0.2633 28 C21 5.7926 -3.0298 -0.8553 C.2 1 noname -0.0315 29 C22 6.3448 -3.0642 0.4536 C.2 1 noname 0.0173 30 N5 7.6671 -3.1991 0.5834 N.3 1 noname -0.1209 31 H1 1.8034 -0.9254 0.1407 H 1 noname 0.0645 32 H2 -0.4542 3.5258 -0.0545 H 1 noname 0.0631 33 H3 -1.8121 1.4319 -0.0975 H 1 noname 0.0629 34 H4 5.0192 2.9423 1.2884 H 1 noname 0.0424 35 H5 4.5477 2.1830 -0.2509 H 1 noname 0.0424 36 H6 5.6228 3.6016 -0.2509 H 1 noname 0.0424 37 H7 4.4140 4.7665 -1.8093 H 1 noname 0.0551 38 H8 3.4584 6.2369 -1.5042 H 1 noname 0.0551 39 H9 5.2126 6.2369 -1.2022 H 1 noname 0.0551 40 H10 -4.0381 -2.0907 -0.1659 H 1 noname 0.1061 41 H11 0.3080 -5.1007 0.5762 H 1 noname 0.0329 42 H12 -1.5115 -5.5956 0.4833 H 1 noname 0.0329 43 H13 -0.4434 -6.6686 -1.3517 H 1 noname 0.0234 44 H14 -1.2468 -5.2173 -1.9973 H 1 noname 0.0234 45 H15 0.5136 -5.2173 -1.7340 H 1 noname 0.0234 46 H16 3.6522 -2.8533 2.5047 H 1 noname 0.0853 47 H17 3.8846 -2.9290 -1.8844 H 1 noname 0.0637 48 H18 6.4100 -3.0594 -1.7531 H 1 noname 0.0656 49 H19 8.0783 -4.1203 0.6325 H 1 noname 0.1257 50 H20 8.2559 -2.3800 0.6325 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 15 19 2 20 17 20 2 21 18 21 3 22 19 22 1 23 19 20 1 24 21 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 4 31 1 34 6 32 1 35 10 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 22 41 1 44 22 42 1 45 24 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 26 47 1 50 28 48 1 51 30 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1