@MOLECULE 72941452 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3151 4.3832 -0.2280 Cl 1 noname -0.0806 2 O1 2.4375 -0.6759 -0.0722 O.3 1 noname -0.1896 3 N1 -1.5477 -1.1057 1.0506 N.3 1 noname -0.1081 4 N2 -2.6001 -3.1673 2.6826 N.3 1 noname -0.3037 5 N3 -0.0942 -1.9222 -0.3696 N.2 1 noname -0.2193 6 C1 -1.5280 -0.8328 2.4877 C.3 1 noname 0.0174 7 C2 -2.7320 -1.7956 0.5225 C.3 1 noname 0.0174 8 C3 -2.2233 -1.9122 3.3917 C.3 1 noname 0.0112 9 C4 -2.8654 -3.1973 1.2048 C.3 1 noname 0.0112 10 C5 -0.4584 -0.8713 0.2809 C.2 1 noname -0.0390 11 C6 -3.7049 -3.8134 3.3892 C.3 1 noname -0.0132 12 C7 0.2089 0.3730 0.1663 C.2 1 noname 0.0130 13 C8 1.6344 0.4462 -0.0413 C.2 1 noname 0.0365 14 C9 0.8771 -2.2000 -1.1833 C.2 1 noname 0.0321 15 C10 -0.5395 1.5933 0.2447 C.2 1 noname -0.0157 16 C11 2.1682 -1.5651 -1.0833 C.2 1 noname 0.0421 17 C12 2.3175 1.6939 -0.1630 C.2 1 noname 0.0172 18 C13 0.1367 2.8360 0.1179 C.2 1 noname -0.0260 19 C14 1.5485 2.8875 -0.0832 C.2 1 noname 0.0012 20 C15 0.5755 -3.1909 -2.1611 C.2 1 noname -0.0098 21 C16 3.2018 -1.9515 -1.9843 C.2 1 noname -0.0122 22 C17 1.6201 -3.5558 -3.0516 C.2 1 noname -0.0562 23 C18 2.9057 -2.9509 -2.9672 C.2 1 noname -0.0481 24 H1 -3.6221 -1.2027 0.7333 H 1 noname 0.0448 25 H2 -2.6492 -1.9546 -0.5527 H 1 noname 0.0448 26 H3 -1.9744 0.1431 2.6783 H 1 noname 0.0448 27 H4 -0.4765 -0.7326 2.7569 H 1 noname 0.0448 28 H5 -3.8632 -3.5966 1.0228 H 1 noname 0.0443 29 H6 -2.1643 -3.9142 0.7775 H 1 noname 0.0443 30 H7 -3.1078 -1.4795 3.8592 H 1 noname 0.0443 31 H8 -1.6055 -2.1536 4.2567 H 1 noname 0.0443 32 H9 -3.9806 -4.7315 2.8704 H 1 noname 0.0394 33 H10 -4.5618 -3.1403 3.4167 H 1 noname 0.0394 34 H11 -3.3961 -4.0501 4.4074 H 1 noname 0.0394 35 H12 -1.5488 1.5693 0.3901 H 1 noname 0.0631 36 H13 3.3272 1.7282 -0.3032 H 1 noname 0.0666 37 H14 -0.3950 3.7049 0.1715 H 1 noname 0.0638 38 H15 -0.3486 -3.6189 -2.2191 H 1 noname 0.0646 39 H16 4.1282 -1.5280 -1.9309 H 1 noname 0.0651 40 H17 1.4458 -4.2643 -3.7644 H 1 noname 0.0623 41 H18 3.6338 -3.2357 -3.6224 H 1 noname 0.0623 @BOND 1 1 19 1 2 2 13 1 3 2 16 1 4 3 6 1 5 3 7 1 6 3 10 1 7 4 8 1 8 4 9 1 9 4 11 1 10 5 10 2 11 5 14 1 12 6 8 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 24 1 17 7 25 1 18 8 30 1 19 8 31 1 20 9 28 1 21 9 29 1 22 10 12 1 23 11 32 1 24 11 33 1 25 11 34 1 26 12 13 2 27 12 15 1 28 13 17 1 29 14 16 1 30 14 20 2 31 15 18 2 32 15 35 1 33 16 21 2 34 17 19 2 35 17 36 1 36 18 19 1 37 18 37 1 38 20 22 1 39 20 38 1 40 21 23 1 41 21 39 1 42 22 23 2 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1