@MOLECULE 59047051 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.9367 2.2762 3.1169 Cl 1 noname -0.0845 2 O1 0.2693 -7.9101 -0.7306 O.3 1 noname -0.2002 3 O2 -1.5199 -8.3099 0.5777 O.2 1 noname -0.2517 4 N1 -0.5319 -6.3034 0.7540 N.3 1 noname -0.0256 5 N2 -3.1217 -2.4086 -0.7496 N.2 1 noname -0.2486 6 C1 -0.7085 -2.0516 -0.2623 C.3 1 noname 0.0478 7 C2 -0.6526 -3.4684 0.2689 C.2 1 noname -0.0621 8 C3 -0.0144 -0.9807 0.5918 C.2 1 noname -0.0484 9 C4 0.6567 -4.1783 0.1551 C.3 1 noname -0.0175 10 C5 -2.0501 -1.5418 -0.7823 C.2 1 noname 0.0031 11 C6 0.3307 0.3204 0.0351 C.2 1 noname -0.0387 12 C7 0.7522 -5.5486 0.9212 C.3 1 noname 0.0122 13 C8 0.0988 0.6895 -1.3681 C.3 1 noname 0.0127 14 C9 -1.4076 0.9060 -1.5850 C.3 1 noname 0.0178 15 C10 -2.3260 -0.2250 -1.3250 C.2 1 noname -0.0151 16 C11 -1.7170 -4.1149 0.8185 C.2 1 noname -0.0656 17 C12 -1.7092 -5.5275 1.2663 C.3 1 noname 0.0264 18 C13 0.3438 -1.2216 1.9618 C.2 1 noname -0.0444 19 C14 0.9312 1.3585 0.8063 C.2 1 noname -0.0283 20 C15 -3.6576 0.1120 -1.6815 C.2 1 noname -0.0436 21 C16 0.9728 -0.2017 2.7337 C.2 1 noname -0.0327 22 C17 1.2388 1.0741 2.1610 C.2 1 noname -0.0138 23 C18 -0.6180 -7.5257 0.2115 C.2 1 noname 0.0521 24 C19 -4.7130 -0.8231 -1.5671 C.2 1 noname -0.0282 25 C20 -4.4117 -2.1258 -1.1035 C.2 1 noname -0.0106 26 C21 -0.1173 -8.8381 -1.7334 C.3 1 noname 0.0549 27 C22 1.0653 -9.1015 -2.6678 C.3 1 noname -0.0409 28 H1 -0.1196 -2.0716 -1.1939 H 1 noname 0.0465 29 H2 0.8960 -4.3328 -0.8971 H 1 noname 0.0326 30 H3 1.4571 -3.5072 0.4667 H 1 noname 0.0326 31 H4 0.9281 -5.3612 1.9805 H 1 noname 0.0440 32 H5 1.5989 -6.1218 0.5436 H 1 noname 0.0440 33 H6 0.4477 -0.1134 -2.0174 H 1 noname 0.0319 34 H7 0.5747 1.6436 -1.5949 H 1 noname 0.0319 35 H8 -1.7348 1.7775 -1.0179 H 1 noname 0.0320 36 H9 -1.5817 1.1985 -2.6205 H 1 noname 0.0320 37 H10 -2.5580 -3.6040 0.9270 H 1 noname 0.0589 38 H11 -2.6313 -6.0144 0.9488 H 1 noname 0.0480 39 H12 -1.7065 -5.4747 2.3550 H 1 noname 0.0480 40 H13 0.1467 -2.1284 2.3850 H 1 noname 0.0626 41 H14 1.1321 2.2717 0.3987 H 1 noname 0.0641 42 H15 -3.8584 1.0500 -2.0281 H 1 noname 0.0626 43 H16 1.2338 -0.3872 3.7021 H 1 noname 0.0638 44 H17 -5.6685 -0.5645 -1.8130 H 1 noname 0.0638 45 H18 -5.1397 -2.8369 -1.0350 H 1 noname 0.0839 46 H19 -0.9489 -8.4282 -2.3066 H 1 noname 0.0570 47 H20 -0.4250 -9.7727 -1.2645 H 1 noname 0.0570 48 H21 0.7686 -9.8138 -3.4376 H 1 noname 0.0254 49 H22 1.3729 -8.1668 -3.1368 H 1 noname 0.0254 50 H23 1.8969 -9.5113 -2.0946 H 1 noname 0.0254 @BOND 1 1 22 1 2 2 23 1 3 2 26 1 4 3 23 2 5 4 12 1 6 4 17 1 7 4 23 1 8 5 10 1 9 5 25 2 10 6 7 1 11 6 8 1 12 6 10 1 13 6 28 1 14 7 9 1 15 7 16 2 16 8 11 2 17 8 18 1 18 9 12 1 19 9 29 1 20 9 30 1 21 10 15 2 22 11 13 1 23 11 19 1 24 12 31 1 25 12 32 1 26 13 14 1 27 13 33 1 28 13 34 1 29 14 15 1 30 14 35 1 31 14 36 1 32 15 20 1 33 16 17 1 34 16 37 1 35 17 38 1 36 17 39 1 37 18 21 2 38 18 40 1 39 19 22 2 40 19 41 1 41 20 24 2 42 20 42 1 43 21 22 1 44 21 43 1 45 24 25 1 46 24 44 1 47 25 45 1 48 26 27 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1