@MOLECULE 50338292 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1437 -7.2730 -2.7871 Cl 1 noname -0.0673 2 C1 4.7233 -5.6423 -2.6867 C.2 1 noname 0.0517 3 C2 4.4233 -5.0551 -1.4281 C.2 1 noname 0.0636 4 C3 4.6665 -4.8535 -3.8445 C.2 1 noname 0.0468 5 C4 4.8660 -5.6504 -0.2195 C.2 1 noname 0.0178 6 C5 3.8962 -3.7555 -1.5038 C.2 1 noname 0.0851 7 S1 4.0796 -3.3217 -3.2085 S.3 1 noname -0.1874 8 N1 4.9629 -5.0109 0.9677 N.2 1 noname -0.1574 9 N2 5.3852 -6.8837 -0.0637 N.3 1 noname 0.0004 10 N3 3.4402 -2.9837 -0.4843 N.3 1 noname -0.1095 11 N4 5.5417 -5.7920 1.8086 N.2 1 noname -0.1674 12 C6 5.8179 -6.9612 1.1907 C.2 1 noname -0.0054 13 C7 3.0324 -1.6676 -0.7236 C.2 1 noname 0.1410 14 O1 3.3678 -1.0395 -1.7510 O.2 1 noname -0.2699 15 C8 2.1458 -1.0500 0.3622 C.3 1 noname 0.0850 16 N5 1.7583 0.2416 -0.1335 N.3 1 noname -0.1269 17 C9 0.7619 0.4740 -1.1044 C.2 1 noname -0.0155 18 C10 2.5753 1.2740 0.4587 C.2 1 noname 0.1351 19 C11 0.5531 1.8241 -1.5923 C.2 1 noname -0.0271 20 C12 -0.0633 -0.5732 -1.6524 C.2 1 noname -0.0327 21 O2 3.4043 0.9948 1.3517 O.2 1 noname -0.2739 22 C13 2.4075 2.7289 -0.0300 C.3 1 noname 0.0259 23 C14 -0.4324 2.1363 -2.5686 C.2 1 noname -0.0487 24 C15 1.3519 2.9759 -1.1293 C.3 1 noname -0.0180 25 C16 -1.0428 -0.2686 -2.6364 C.2 1 noname -0.0533 26 C17 -1.2214 1.0685 -3.0802 C.2 1 noname -0.0594 27 H1 4.9537 -5.2559 -4.8160 H 1 noname 0.0755 28 H2 5.4399 -7.6148 -0.7584 H 1 noname 0.1553 29 H3 3.4047 -3.3842 0.4422 H 1 noname 0.1379 30 H4 6.3103 -7.8273 1.6328 H 1 noname 0.1033 31 H5 1.2319 -1.6389 0.4397 H 1 noname 0.0536 32 H6 2.7559 -0.8715 1.2476 H 1 noname 0.0536 33 H7 0.0544 -1.6045 -1.3199 H 1 noname 0.0639 34 H8 2.0506 3.2826 0.8384 H 1 noname 0.0364 35 H9 3.3623 2.9886 -0.4873 H 1 noname 0.0364 36 H10 -0.5782 3.1601 -2.9133 H 1 noname 0.0626 37 H11 1.9092 3.2828 -2.0143 H 1 noname 0.0321 38 H12 0.6148 3.6477 -0.6893 H 1 noname 0.0321 39 H13 -1.6602 -1.0645 -3.0528 H 1 noname 0.0623 40 H14 -1.9822 1.2802 -3.8315 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 1 11 8 11 1 12 9 12 1 13 10 13 1 14 11 12 2 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 22 24 1 28 23 26 2 29 25 26 1 30 4 27 1 31 9 28 1 32 10 29 1 33 12 30 1 34 15 31 1 35 15 32 1 36 20 33 1 37 22 34 1 38 22 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1