@MOLECULE 76971803 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.0062 0.3776 -0.0032 Cl 1 noname -0.0845 2 O1 1.5191 -6.3990 3.3441 O.3 1 noname -0.3786 3 O2 -1.2658 -2.1779 -0.1046 O.3 1 noname -0.3673 4 N1 -0.5746 -4.3743 2.7464 N.3 1 noname -0.2964 5 C1 -0.8951 -5.8131 2.7162 C.3 1 noname 0.0220 6 C2 0.8194 -3.9663 3.1303 C.3 1 noname 0.0220 7 C3 -0.9906 -3.9959 1.3945 C.3 1 noname 0.0220 8 C4 1.6408 -5.0537 3.8944 C.3 1 noname 0.0595 9 C5 0.3022 -6.7954 2.6401 C.3 1 noname 0.0595 10 C6 -1.2166 -2.5098 1.2820 C.3 1 noname 0.0607 11 C7 -0.9155 -0.7879 -0.3527 C.3 1 noname 0.1077 12 C8 0.5682 -0.5447 -0.1557 C.2 1 noname -0.0363 13 C9 -1.4084 -0.4237 -1.7230 C.2 1 noname -0.0404 14 C10 1.0314 0.7387 0.3132 C.2 1 noname -0.0372 15 C11 1.5329 -1.5410 -0.5566 C.2 1 noname -0.0372 16 C12 -2.8088 -0.6064 -2.0286 C.2 1 noname -0.0477 17 C13 -0.5326 0.1143 -2.7415 C.2 1 noname -0.0477 18 C14 2.4273 1.0287 0.3760 C.2 1 noname -0.0233 19 C15 2.9302 -1.2528 -0.5001 C.2 1 noname -0.0233 20 C16 -3.3217 -0.2675 -3.3197 C.2 1 noname -0.0580 21 C17 -1.0437 0.4576 -4.0332 C.2 1 noname -0.0580 22 C18 3.3559 0.0302 -0.0450 C.2 1 noname -0.0119 23 C19 -2.4285 0.2572 -4.2934 C.2 1 noname -0.0610 24 H1 0.7799 -3.0549 3.7268 H 1 noname 0.0454 25 H2 1.3382 -3.7638 2.1933 H 1 noname 0.0454 26 H3 -1.5834 -6.0148 1.8954 H 1 noname 0.0454 27 H4 -1.3371 -6.0264 3.6895 H 1 noname 0.0454 28 H5 -1.9086 -4.5236 1.1358 H 1 noname 0.0454 29 H6 -0.2361 -4.2933 0.6662 H 1 noname 0.0454 30 H7 1.3449 -5.0621 4.9435 H 1 noname 0.0579 31 H8 2.6916 -4.7649 3.9184 H 1 noname 0.0579 32 H9 -0.0130 -7.7800 2.9856 H 1 noname 0.0579 33 H10 0.5791 -6.8277 1.5863 H 1 noname 0.0579 34 H11 -2.1653 -2.2500 1.7517 H 1 noname 0.0580 35 H12 -0.4060 -1.9418 1.7385 H 1 noname 0.0580 36 H13 -1.4957 -0.1650 0.3586 H 1 noname 0.0706 37 H14 0.3550 1.4452 0.6024 H 1 noname 0.0627 38 H15 1.2152 -2.4542 -0.8815 H 1 noname 0.0627 39 H16 -3.4369 -0.9804 -1.3173 H 1 noname 0.0626 40 H17 0.4574 0.2501 -2.5370 H 1 noname 0.0626 41 H18 2.7552 1.9329 0.7156 H 1 noname 0.0638 42 H19 3.6146 -1.9549 -0.7813 H 1 noname 0.0638 43 H20 -4.3093 -0.3997 -3.5379 H 1 noname 0.0622 44 H21 -0.4284 0.8378 -4.7524 H 1 noname 0.0622 45 H22 -2.7943 0.4996 -5.2142 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 8 1 3 2 9 1 4 3 10 1 5 11 3 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 9 1 10 5 26 1 11 5 27 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 10 1 16 7 28 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 32 1 21 9 33 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 13 1 26 11 36 1 27 12 14 2 28 12 15 1 29 13 16 2 30 13 17 1 31 14 18 1 32 14 37 1 33 15 19 2 34 15 38 1 35 16 20 1 36 16 39 1 37 17 21 2 38 17 40 1 39 18 22 2 40 18 41 1 41 19 22 1 42 19 42 1 43 20 23 2 44 20 43 1 45 21 23 1 46 21 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1