@MOLECULE 116158 67 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8650 0.9266 -2.0208 Cl 1 noname -0.0713 2 C1 1.2149 1.2411 -2.1759 C.2 1 noname 0.0351 3 C2 0.5454 2.1582 -1.3065 C.2 1 noname 0.0289 4 C3 0.4279 0.6042 -3.1790 C.2 1 noname 0.0134 5 C4 1.3012 2.9374 -0.3265 C.2 1 noname 0.0258 6 C5 -0.8516 2.4403 -1.3502 C.2 1 noname -0.0010 7 C6 -0.9791 0.8827 -3.2846 C.2 1 noname -0.0049 8 O1 1.3412 2.6126 0.8798 O.2 1 noname -0.2929 9 N1 2.0203 4.1363 -0.8369 N.3 1 noname -0.0646 10 C7 -1.6135 1.7948 -2.3544 C.2 1 noname -0.0162 11 C8 -1.7997 0.2783 -4.3112 C.2 1 noname 0.0475 12 C9 2.5275 4.8839 0.3603 C.3 1 noname 0.0190 13 C10 1.4312 4.9388 -1.9816 C.3 1 noname 0.0190 14 N2 -2.8928 1.0153 -4.7144 N.2 1 noname -0.2227 15 C11 -1.5856 -1.0182 -4.9242 C.2 1 noname 0.0402 16 C12 1.5345 6.0061 0.8199 C.3 1 noname 0.0120 17 C13 0.7741 6.2846 -1.5897 C.3 1 noname 0.0120 18 C14 -3.8050 0.5835 -5.6275 C.2 1 noname 0.0454 19 C15 -0.6138 -1.8663 -4.7083 C.1 1 noname -0.0101 20 C16 -2.5536 -1.4416 -5.8659 C.2 1 noname 0.0369 21 N3 0.3950 6.2708 -0.1475 N.3 1 noname -0.2943 22 N4 -3.6149 -0.6449 -6.1786 N.2 1 noname -0.2313 23 C17 0.2710 -2.6729 -4.5398 C.1 1 noname -0.0269 24 C18 -2.4142 -2.7449 -6.5091 C.3 1 noname 0.0467 25 C19 -0.0714 7.6648 0.0337 C.3 1 noname 0.0479 26 C20 1.2294 -3.5494 -4.3596 C.2 1 noname -0.0258 27 C21 -3.6367 -3.6063 -6.1864 C.3 1 noname -0.0597 28 C22 -0.6309 8.1293 1.3515 C.2 1 noname 0.0971 29 C23 2.3936 -3.1826 -3.6189 C.2 1 noname 0.0129 30 C24 1.1352 -4.8785 -4.8892 C.2 1 noname -0.0243 31 O2 -1.9531 8.3596 1.5634 O.3 1 noname -0.3213 32 C25 0.1166 8.5090 2.4726 C.2 1 noname 0.0593 33 N5 3.3736 -4.1386 -3.4486 N.2 1 noname -0.2633 34 C26 2.1641 -5.8481 -4.6982 C.2 1 noname -0.0315 35 N6 -2.0630 8.8654 2.7600 N.2 1 noname -0.1607 36 C27 -0.8564 8.9959 3.3500 C.2 1 noname 0.0680 37 C28 3.2977 -5.4220 -3.9491 C.2 1 noname 0.0173 38 C29 -0.6095 9.5507 4.6777 C.3 1 noname 0.0474 39 N7 4.3039 -6.2788 -3.7275 N.3 1 noname -0.1209 40 H1 0.9025 -0.0965 -3.8660 H 1 noname 0.0645 41 H2 -1.3198 3.1242 -0.6422 H 1 noname 0.0631 42 H3 -2.6827 1.9990 -2.4111 H 1 noname 0.0629 43 H4 2.5713 4.1484 1.1636 H 1 noname 0.0449 44 H5 3.4382 5.3812 0.0264 H 1 noname 0.0449 45 H6 2.2814 5.1957 -2.6134 H 1 noname 0.0449 46 H7 0.6264 4.3187 -2.3764 H 1 noname 0.0449 47 H8 1.0562 5.6389 1.7279 H 1 noname 0.0444 48 H9 2.1084 6.9325 0.8426 H 1 noname 0.0444 49 H10 1.5349 7.0584 -1.6924 H 1 noname 0.0444 50 H11 -0.1607 6.3624 -2.1448 H 1 noname 0.0444 51 H12 -4.6587 1.2006 -5.9077 H 1 noname 0.1061 52 H13 -2.4213 -2.5520 -7.5819 H 1 noname 0.0329 53 H14 -1.5475 -3.2166 -6.0459 H 1 noname 0.0329 54 H15 0.8287 8.2627 -0.1091 H 1 noname 0.0503 55 H16 -0.9027 7.7557 -0.6655 H 1 noname 0.0503 56 H17 -3.7499 -3.6860 -5.1052 H 1 noname 0.0234 57 H18 -4.5283 -3.1457 -6.6120 H 1 noname 0.0234 58 H19 -3.5031 -4.6008 -6.6120 H 1 noname 0.0234 59 H20 2.5318 -2.1898 -3.1907 H 1 noname 0.0853 60 H21 0.2494 -5.1622 -5.4575 H 1 noname 0.0637 61 H22 1.1938 8.4418 2.6251 H 1 noname 0.0668 62 H23 2.0884 -6.8577 -5.1020 H 1 noname 0.0656 63 H24 -0.4767 8.7383 5.3920 H 1 noname 0.0296 64 H25 0.2912 10.1641 4.6534 H 1 noname 0.0296 65 H26 -1.4588 10.1641 4.9788 H 1 noname 0.0296 66 H27 4.1161 -7.2676 -3.6439 H 1 noname 0.1257 67 H28 5.2502 -5.9357 -3.6439 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 2 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 1 39 33 37 2 40 34 37 1 41 35 36 2 42 36 38 1 43 37 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 29 59 1 64 30 60 1 65 32 61 1 66 34 62 1 67 38 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 @SUBSTRUCTURE 1 noname 1