@MOLECULE 116102 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4261 -0.9015 2.9120 Cl 1 noname -0.0713 2 C1 1.7680 -0.6471 3.0911 C.2 1 noname 0.0351 3 C2 1.2236 -0.1068 4.2958 C.2 1 noname 0.0289 4 C3 0.8532 -0.9613 2.0493 C.2 1 noname 0.0134 5 C4 2.1208 0.3561 5.3552 C.2 1 noname 0.0258 6 C5 -0.1662 0.1059 4.5338 C.2 1 noname -0.0010 7 C6 -0.5570 -0.7459 2.2202 C.2 1 noname -0.0049 8 O1 2.3589 -0.3377 6.3673 O.2 1 noname -0.2929 9 N1 2.7357 1.7016 5.1610 N.3 1 noname -0.0646 10 C7 -1.0556 -0.2139 3.4763 C.2 1 noname -0.0162 11 C8 -1.5001 -1.0592 1.1648 C.2 1 noname 0.0475 12 C9 3.3800 2.1057 6.4391 C.3 1 noname 0.0190 13 C10 1.9665 2.7712 4.4145 C.3 1 noname 0.0190 14 N2 -2.6495 -0.3038 1.1802 N.2 1 noname -0.2227 15 C11 -1.3597 -2.0756 0.1509 C.2 1 noname 0.0402 16 C12 2.3680 2.7823 7.3992 C.3 1 noname 0.0119 17 C13 1.3122 3.8790 5.2820 C.3 1 noname 0.0119 18 C14 -3.6938 -0.4660 0.3193 C.2 1 noname 0.0454 19 C15 -0.3486 -2.9051 -0.0550 C.1 1 noname -0.0101 20 C16 -2.4499 -2.2285 -0.7246 C.2 1 noname 0.0369 21 N3 1.2225 3.5236 6.7323 N.3 1 noname -0.2977 22 N4 -3.5598 -1.4462 -0.6199 N.2 1 noname -0.2313 23 C17 0.5526 -3.6769 -0.2735 C.1 1 noname -0.0269 24 C18 -2.3903 -3.2478 -1.7682 C.3 1 noname 0.0467 25 C19 0.7147 4.7383 7.4423 C.3 1 noname 0.0097 26 C20 1.5551 -4.5215 -0.4996 C.2 1 noname -0.0258 27 C21 -3.5382 -4.2412 -1.5769 C.3 1 noname -0.0597 28 C22 0.3222 4.5588 8.9178 C.3 1 noname -0.0375 29 C23 1.7403 5.8168 7.8571 C.3 1 noname -0.0375 30 C24 2.7764 -4.3923 0.2322 C.2 1 noname 0.0129 31 C25 1.4414 -5.5730 -1.4691 C.2 1 noname -0.0243 32 C26 1.5078 5.4449 9.3253 C.3 1 noname -0.0503 33 N5 3.7847 -5.2967 -0.0409 N.2 1 noname -0.2633 34 C27 2.4958 -6.4955 -1.7344 C.2 1 noname -0.0315 35 C28 3.6833 -6.3114 -0.9724 C.2 1 noname 0.0173 36 N6 4.7216 -7.1371 -1.1619 N.3 1 noname -0.1209 37 H1 1.2353 -1.3699 1.1139 H 1 noname 0.0645 38 H2 -0.5328 0.4960 5.4833 H 1 noname 0.0631 39 H3 -2.1225 -0.0508 3.6289 H 1 noname 0.0629 40 H4 3.6984 1.1769 6.9125 H 1 noname 0.0449 41 H5 4.1183 2.8606 6.1686 H 1 noname 0.0449 42 H6 2.7141 3.2762 3.8028 H 1 noname 0.0449 43 H7 1.1415 2.2405 3.9392 H 1 noname 0.0449 44 H8 1.8952 1.9713 7.9531 H 1 noname 0.0444 45 H9 2.9299 3.5503 7.9309 H 1 noname 0.0444 46 H10 1.9771 4.7417 5.2393 H 1 noname 0.0444 47 H11 0.2796 3.9695 4.9451 H 1 noname 0.0444 48 H12 -4.5879 0.1546 0.3789 H 1 noname 0.1061 49 H13 -2.5614 -2.7242 -2.7087 H 1 noname 0.0329 50 H14 -1.4573 -3.7878 -1.6069 H 1 noname 0.0329 51 H15 -0.0292 4.9442 6.6726 H 1 noname 0.0467 52 H16 -3.7136 -4.3930 -0.5119 H 1 noname 0.0234 53 H17 -4.4417 -3.8461 -2.0413 H 1 noname 0.0234 54 H18 -3.2769 -5.1921 -2.0413 H 1 noname 0.0234 55 H19 -0.6240 5.0565 9.1305 H 1 noname 0.0282 56 H20 0.4804 3.5291 9.2384 H 1 noname 0.0282 57 H21 2.7463 5.5389 7.5428 H 1 noname 0.0282 58 H22 1.3604 6.8167 7.6470 H 1 noname 0.0282 59 H23 2.9358 -3.6191 0.9838 H 1 noname 0.0853 60 H24 0.5120 -5.6756 -2.0294 H 1 noname 0.0637 61 H25 1.1648 6.3108 9.8915 H 1 noname 0.0268 62 H26 2.3305 4.8377 9.7029 H 1 noname 0.0268 63 H27 2.4001 -7.2912 -2.4731 H 1 noname 0.0656 64 H28 4.5685 -8.1328 -1.2333 H 1 noname 0.1257 65 H29 5.6573 -6.7636 -1.2333 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 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1