@MOLECULE 50357651 67 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.6923 -7.2964 -2.8804 Cl 1 noname -0.0366 2 C1 -8.8622 -5.6234 -2.7449 C.2 1 noname 0.0506 3 N1 -9.4333 -4.9106 -3.7588 N.2 1 noname -0.2213 4 C2 -8.4120 -4.9572 -1.5782 C.2 1 noname 0.0421 5 C3 -9.5910 -3.5507 -3.6836 C.2 1 noname -0.0003 6 N2 -7.8510 -5.6373 -0.5770 N.3 1 noname 0.0935 7 C4 -8.5764 -3.5513 -1.5050 C.2 1 noname -0.0074 8 C5 -9.1761 -2.7681 -2.5471 C.2 1 noname -0.0062 9 S1 -6.1909 -5.7240 -0.8199 S 1 noname -0.0973 10 C6 -9.3531 -1.3142 -2.4683 C.2 1 noname -0.0360 11 O1 -5.5914 -4.2544 -0.9132 O.2 1 noname -0.1952 12 O2 -5.8933 -6.5047 -2.1727 O.2 1 noname -0.1952 13 C7 -5.4576 -6.5630 0.5034 C.2 1 noname 0.0164 14 C8 -8.9443 -0.5604 -1.3121 C.2 1 noname -0.0182 15 C9 -9.9432 -0.5717 -3.5497 C.2 1 noname -0.0280 16 C10 -5.7689 -6.2068 1.8104 C.2 1 noname 0.0312 17 C11 -4.5569 -7.5934 0.2596 C.2 1 noname 0.0312 18 C12 -9.0872 0.8569 -1.2518 C.2 1 noname -0.0245 19 C13 -10.1416 0.8229 -3.5497 C.2 1 noname -0.0098 20 C14 -5.1797 -6.8810 2.8736 C.2 1 noname 0.0165 21 C15 -3.9677 -8.2675 1.3228 C.2 1 noname 0.0165 22 C16 -9.7016 1.5054 -2.3837 C.2 1 noname 0.0411 23 C17 -8.6611 1.6938 -0.1540 C.2 1 noname -0.0071 24 C18 -4.2791 -7.9113 2.6298 C.2 1 noname 0.0511 25 N3 -9.8756 2.8548 -2.3667 N.2 1 noname -0.2809 26 N4 -8.0374 1.2228 0.9904 N.3 1 noname -0.1276 27 C19 -8.8570 3.1013 -0.2369 C.2 1 noname -0.0396 28 F1 -3.7275 -8.5422 3.6250 F 1 noname -0.1621 29 C20 -9.4863 3.6764 -1.3541 C.2 1 noname -0.0078 30 C21 -6.8375 0.4188 0.7925 C.3 1 noname 0.0160 31 C22 -8.5406 1.5986 2.3287 C.3 1 noname 0.0160 32 C23 -5.9791 0.4065 2.0558 C.3 1 noname 0.0118 33 C24 -7.3870 2.3130 3.0986 C.3 1 noname 0.0118 34 N5 -6.0332 1.7442 2.7821 N.3 1 noname -0.2964 35 C25 -5.2105 1.6905 4.0256 C.3 1 noname 0.0236 36 C26 -3.7290 1.5148 3.8486 C.2 1 noname -0.0285 37 C27 -2.9217 1.3112 5.0174 C.2 1 noname -0.0181 38 C28 -3.1656 1.5062 2.5194 C.2 1 noname -0.0181 39 C29 -1.5356 1.0608 4.8045 C.2 1 noname -0.0006 40 C30 -1.8141 1.1932 2.3207 C.2 1 noname -0.0006 41 N6 -1.1082 1.0006 3.4838 N.2 1 noname -0.2538 42 H1 -10.0579 -3.0799 -4.5488 H 1 noname 0.0846 43 H2 -8.4807 -5.9773 0.1358 H 1 noname 0.1507 44 H3 -8.2247 -3.0482 -0.6043 H 1 noname 0.0647 45 H4 -8.5132 -1.0788 -0.4557 H 1 noname 0.0636 46 H5 -10.2662 -1.1093 -4.4412 H 1 noname 0.0629 47 H6 -6.4752 -5.3989 2.0016 H 1 noname 0.0640 48 H7 -4.3128 -7.8727 -0.7653 H 1 noname 0.0640 49 H8 -10.6030 1.3376 -4.3925 H 1 noname 0.0645 50 H9 -5.4238 -6.6016 3.8985 H 1 noname 0.0653 51 H10 -3.2615 -9.0754 1.1317 H 1 noname 0.0653 52 H11 -8.5188 3.7509 0.5703 H 1 noname 0.0655 53 H12 -9.6704 4.7477 -1.4343 H 1 noname 0.0839 54 H13 -7.1894 -0.5998 0.6294 H 1 noname 0.0448 55 H14 -6.2661 0.9288 0.0169 H 1 noname 0.0448 56 H15 -9.3340 2.3269 2.1609 H 1 noname 0.0448 57 H16 -8.7595 0.6633 2.8439 H 1 noname 0.0448 58 H17 -6.4303 -0.3242 2.7271 H 1 noname 0.0444 59 H18 -4.9481 0.2795 1.7257 H 1 noname 0.0444 60 H19 -7.3588 3.3414 2.7385 H 1 noname 0.0444 61 H20 -7.5440 2.1107 4.1581 H 1 noname 0.0444 62 H21 -5.3316 2.6702 4.4879 H 1 noname 0.0481 63 H22 -5.5465 0.7955 4.5491 H 1 noname 0.0481 64 H23 -3.3426 1.3451 6.0223 H 1 noname 0.0642 65 H24 -3.7742 1.7413 1.6462 H 1 noname 0.0642 66 H25 -0.8282 0.9205 5.6219 H 1 noname 0.0839 67 H26 -1.3486 1.1065 1.3389 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 29 2 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 5 42 1 48 6 43 1 49 7 44 1 50 14 45 1 51 15 46 1 52 16 47 1 53 17 48 1 54 19 49 1 55 20 50 1 56 21 51 1 57 27 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 35 62 1 68 35 63 1 69 37 64 1 70 38 65 1 71 39 66 1 72 40 67 1 @SUBSTRUCTURE 1 noname 1