@MOLECULE 72710795 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.5848 -1.3854 4.0204 Cl 1 noname -0.0836 2 O1 6.3456 -0.3275 -1.6488 O.3 1 noname -0.2660 3 O2 6.1068 2.0159 -1.1410 O.2 1 noname -0.2938 4 N1 5.5721 6.1148 2.0640 N.3 1 noname -0.3016 5 N2 5.7470 2.8050 0.9281 N.3 1 noname -0.0728 6 N3 6.0303 -3.3931 1.9489 N.3 1 noname -0.1414 7 C1 7.2019 4.7354 0.4871 C.3 1 noname -0.0218 8 C2 5.7247 4.1310 0.4491 C.3 1 noname 0.0300 9 C3 7.1294 6.2490 0.0233 C.3 1 noname -0.0360 10 C4 7.7539 4.7203 1.9683 C.3 1 noname -0.0360 11 C5 4.7822 5.0124 1.3747 C.3 1 noname 0.0144 12 C6 6.6951 5.4677 2.8834 C.3 1 noname -0.0014 13 C7 6.1484 7.0447 0.9903 C.3 1 noname -0.0014 14 C8 7.9289 0.1293 -3.4066 C.3 1 noname -0.0173 15 C9 9.4193 0.3216 -3.6940 C.3 1 noname -0.0479 16 C10 8.4969 1.5379 -3.5909 C.3 1 noname -0.0479 17 C11 7.7288 -0.1490 -1.9155 C.3 1 noname 0.0562 18 C12 5.9434 1.7885 0.0773 C.2 1 noname 0.0177 19 C13 5.9653 0.4814 0.5494 C.2 1 noname -0.0101 20 C14 6.1690 -0.5730 -0.3331 C.2 1 noname 0.0392 21 C15 5.7835 0.2286 1.9041 C.2 1 noname 0.0198 22 C16 6.1910 -1.8802 0.1391 C.2 1 noname -0.0177 23 C17 5.8055 -1.0786 2.3763 C.2 1 noname -0.0243 24 C18 6.0092 -2.1330 1.4937 C.2 1 noname 0.0214 25 H1 7.8821 4.1671 -0.1473 H 1 noname 0.0320 26 H2 5.3256 4.1209 -0.5651 H 1 noname 0.0485 27 H3 6.7519 6.2984 -0.9981 H 1 noname 0.0283 28 H4 8.1150 6.7145 0.0343 H 1 noname 0.0283 29 H5 7.8618 3.6893 2.3053 H 1 noname 0.0283 30 H6 8.7223 5.2206 1.9762 H 1 noname 0.0283 31 H7 3.9910 5.4559 0.7702 H 1 noname 0.0447 32 H8 4.3436 4.3370 2.1093 H 1 noname 0.0447 33 H9 5.3342 7.4754 0.4075 H 1 noname 0.0430 34 H10 6.7168 7.8841 1.3907 H 1 noname 0.0430 35 H11 6.2658 4.7612 3.5937 H 1 noname 0.0430 36 H12 7.2584 6.2326 3.4180 H 1 noname 0.0430 37 H13 7.2148 -0.1070 -4.1955 H 1 noname 0.0326 38 H14 9.6180 0.1043 -4.7435 H 1 noname 0.0270 39 H15 10.1139 0.1624 -2.8692 H 1 noname 0.0270 40 H16 8.2575 1.8983 -4.5913 H 1 noname 0.0270 41 H17 8.8450 2.1438 -2.7543 H 1 noname 0.0270 42 H18 5.6201 2.6286 1.8734 H 1 noname 0.1317 43 H19 8.1050 0.6934 -1.3350 H 1 noname 0.0574 44 H20 8.2719 -1.0526 -1.6384 H 1 noname 0.0574 45 H21 5.6340 1.0023 2.5517 H 1 noname 0.0647 46 H22 6.3405 -2.6539 -0.5085 H 1 noname 0.0667 47 H23 6.1819 -4.0017 1.2089 H 1 noname 0.1243 48 H24 5.1805 -3.5996 2.3685 H 1 noname 0.1243 @BOND 1 1 23 1 2 2 17 1 3 2 20 1 4 3 18 2 5 4 11 1 6 4 12 1 7 4 13 1 8 8 5 1 9 5 18 1 10 5 42 1 11 6 24 1 12 6 47 1 13 6 48 1 14 7 8 1 15 7 9 1 16 7 10 1 17 7 25 1 18 8 11 1 19 8 26 1 20 9 13 1 21 9 27 1 22 9 28 1 23 10 12 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 35 1 29 12 36 1 30 13 33 1 31 13 34 1 32 14 15 1 33 14 16 1 34 14 17 1 35 14 37 1 36 15 16 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 43 1 42 17 44 1 43 18 19 1 44 19 20 1 45 19 21 2 46 20 22 2 47 21 23 1 48 21 45 1 49 22 24 1 50 22 46 1 51 23 24 2 @SUBSTRUCTURE 1 noname 1