@MOLECULE DB07377 45 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7250 -1.6073 -0.3746 Cl 1 noname -0.0825 2 C1 0.1764 -0.1985 -0.1559 C.2 1 noname 0.0030 3 C2 1.5870 -0.1864 -0.0925 C.2 1 noname 0.0168 4 C3 -0.5543 1.0210 -0.0553 C.2 1 noname -0.0095 5 C4 2.2755 1.0707 0.0390 C.2 1 noname -0.0001 6 C5 0.0660 2.2802 0.1241 C.2 1 noname -0.0355 7 C6 3.7116 1.1219 0.0361 C.2 1 noname 0.0313 8 C7 1.4837 2.2708 0.1575 C.2 1 noname -0.0127 9 O1 4.3159 2.1389 -0.3749 O.2 1 noname -0.2890 10 N1 4.4529 0.0736 0.5134 N.3 1 noname -0.0267 11 N2 5.7347 -0.2232 0.3404 N.3 1 noname -0.0190 12 C8 6.2210 -1.5114 0.2148 C.2 1 noname 0.0774 13 O2 7.4237 -1.6525 -0.0920 O.2 1 noname -0.2779 14 C9 5.4688 -2.7721 0.4397 C.3 1 noname 0.1435 15 O3 5.6303 -3.0550 1.8157 O.3 1 noname -0.3820 16 C10 3.9621 -2.7458 0.0816 C.3 1 noname 0.0398 17 N3 3.2003 -3.7182 0.8541 N.3 1 noname -0.3250 18 C11 3.6534 -3.0356 -1.4001 C.3 1 noname -0.0258 19 C12 3.9132 -1.8145 -2.3144 C.3 1 noname -0.0049 20 S1 3.5261 -2.2475 -4.0181 S.3 1 noname -0.1590 21 C13 3.8283 -0.8271 -5.0817 C.3 1 noname -0.0009 22 C14 3.4992 -1.1951 -6.5299 C.3 1 noname -0.0536 23 C15 2.9432 0.3395 -4.6383 C.3 1 noname -0.0536 24 H1 2.1331 -1.1283 -0.1441 H 1 noname 0.0646 25 H2 -1.6420 0.9891 -0.1188 H 1 noname 0.0638 26 H3 -0.5114 3.1986 0.2298 H 1 noname 0.0623 27 H4 1.9877 3.2295 0.2799 H 1 noname 0.0630 28 H5 3.9703 -0.5973 1.0940 H 1 noname 0.1513 29 H6 6.3663 0.5640 0.3028 H 1 noname 0.1510 30 H7 5.9271 -3.5482 -0.1733 H 1 noname 0.0715 31 H8 5.6458 -4.0058 1.9473 H 1 noname 0.2112 32 H9 3.6237 -1.7461 0.3540 H 1 noname 0.0495 33 H10 2.2477 -3.5158 1.1219 H 1 noname 0.1187 34 H11 3.6248 -4.5947 1.1219 H 1 noname 0.1187 35 H12 4.3624 -3.8031 -1.7104 H 1 noname 0.0292 36 H13 2.5821 -3.2304 -1.4514 H 1 noname 0.0292 37 H14 3.2044 -1.0644 -1.9636 H 1 noname 0.0380 38 H15 4.9847 -1.6370 -2.2225 H 1 noname 0.0380 39 H16 4.8361 -0.4138 -5.1208 H 1 noname 0.0410 40 H17 3.4759 -2.2800 -6.6327 H 1 noname 0.0241 41 H18 2.5258 -0.7838 -6.7971 H 1 noname 0.0241 42 H19 4.2616 -0.7838 -7.1915 H 1 noname 0.0241 43 H20 2.9131 0.3793 -3.5494 H 1 noname 0.0241 44 H21 3.3521 1.2731 -5.0247 H 1 noname 0.0241 45 H22 1.9340 0.1973 -5.0247 H 1 noname 0.0241 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 14 16 1 17 16 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 3 24 1 25 4 25 1 26 6 26 1 27 8 27 1 28 10 28 1 29 11 29 1 30 14 30 1 31 15 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 21 39 1 40 22 40 1 41 22 41 1 42 22 42 1 43 23 43 1 44 23 44 1 45 23 45 1 @SUBSTRUCTURE 1 noname 1