@MOLECULE 115896 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.5090 -0.4921 9.3078 Cl 1 noname -0.0713 2 C1 5.6685 -1.3272 7.8507 C.2 1 noname 0.0351 3 C2 5.3490 -2.7109 7.7334 C.2 1 noname 0.0289 4 C3 6.1291 -0.6946 6.6666 C.2 1 noname 0.0134 5 C4 4.7609 -3.2943 8.9567 C.2 1 noname 0.0253 6 C5 5.5266 -3.4560 6.5170 C.2 1 noname -0.0010 7 C6 6.2754 -1.3945 5.3998 C.2 1 noname -0.0049 8 O1 4.4562 -2.5824 9.9379 O.2 1 noname -0.2930 9 N1 4.5487 -4.7571 8.9690 N.3 1 noname -0.0659 10 C7 5.9787 -2.7904 5.3578 C.2 1 noname -0.0162 11 C8 6.7245 -0.7593 4.1690 C.2 1 noname 0.0475 12 C9 3.7488 -5.4936 7.9856 C.3 1 noname 0.0131 13 C10 4.6871 -5.5507 10.1873 C.3 1 noname 0.0067 14 N2 6.7868 -1.5287 3.0104 N.2 1 noname -0.2227 15 C11 7.1261 0.6142 4.0479 C.2 1 noname 0.0402 16 C12 4.4856 -6.8306 8.0708 C.3 1 noname -0.0013 17 C13 4.6221 -6.9801 9.6069 C.3 1 noname -0.0317 18 C14 7.2062 -1.0595 1.8015 C.2 1 noname 0.0454 19 C15 7.1309 1.4734 5.0180 C.1 1 noname -0.0101 20 C16 7.5591 1.0887 2.7939 C.2 1 noname 0.0369 21 C17 3.6999 -7.9172 7.3475 C.3 1 noname 0.0049 22 C18 5.8458 -6.9426 7.3458 C.3 1 noname -0.0322 23 N3 7.5853 0.2441 1.7247 N.2 1 noname -0.2313 24 C19 7.0802 2.1572 5.9948 C.1 1 noname -0.0269 25 C20 7.9776 2.4790 2.6406 C.3 1 noname 0.0467 26 N4 4.6402 -9.0291 7.1839 N.3 1 noname -0.3056 27 C21 5.9444 -8.4123 6.9086 C.3 1 noname -0.0014 28 C22 7.0134 2.8901 7.0775 C.2 1 noname -0.0258 29 C23 9.4334 2.5246 2.1719 C.3 1 noname -0.0597 30 C24 4.2359 -9.8451 6.0402 C.3 1 noname -0.0133 31 C25 5.7947 2.9964 7.8099 C.2 1 noname 0.0129 32 C26 8.1713 3.6183 7.4742 C.2 1 noname -0.0243 33 N5 5.8203 3.8380 8.8974 N.2 1 noname -0.2633 34 C27 8.1614 4.4765 8.5995 C.2 1 noname -0.0315 35 C28 6.9247 4.5608 9.3059 C.2 1 noname 0.0173 36 N6 6.8328 5.3535 10.3824 N.3 1 noname -0.1209 37 H1 6.3789 0.3644 6.7322 H 1 noname 0.0645 38 H2 5.3185 -4.5251 6.4736 H 1 noname 0.0631 39 H3 6.0985 -3.3532 4.4320 H 1 noname 0.0629 40 H4 2.7369 -5.6063 8.3749 H 1 noname 0.0442 41 H5 3.9085 -5.0480 7.0038 H 1 noname 0.0442 42 H6 5.6828 -5.3696 10.5920 H 1 noname 0.0436 43 H7 3.8069 -5.3706 10.8045 H 1 noname 0.0436 44 H8 5.5833 -7.4545 9.8044 H 1 noname 0.0286 45 H9 3.7030 -7.4375 9.9732 H 1 noname 0.0286 46 H10 7.2374 -1.7058 0.9244 H 1 noname 0.1061 47 H11 2.9069 -8.2641 8.0101 H 1 noname 0.0436 48 H12 3.4561 -7.5552 6.3487 H 1 noname 0.0436 49 H13 5.7939 -6.3328 6.4439 H 1 noname 0.0286 50 H14 6.6308 -6.7635 8.0804 H 1 noname 0.0286 51 H15 7.3614 2.8912 1.8415 H 1 noname 0.0329 52 H16 7.9393 2.9154 3.6387 H 1 noname 0.0329 53 H17 6.0767 -8.4345 5.8269 H 1 noname 0.0430 54 H18 6.6664 -8.9094 7.5563 H 1 noname 0.0430 55 H19 10.0937 2.5453 3.0388 H 1 noname 0.0234 56 H20 9.6496 1.6409 1.5714 H 1 noname 0.0234 57 H21 9.5938 3.4200 1.5714 H 1 noname 0.0234 58 H22 4.3266 -10.9006 6.2967 H 1 noname 0.0394 59 H23 3.2007 -9.6215 5.7822 H 1 noname 0.0394 60 H24 4.8789 -9.6215 5.1889 H 1 noname 0.0394 61 H25 4.8834 2.4580 7.5499 H 1 noname 0.0853 62 H26 9.0919 3.5157 6.8997 H 1 noname 0.0637 63 H27 9.0470 5.0353 8.9021 H 1 noname 0.0656 64 H28 7.6697 5.6522 10.8625 H 1 noname 0.1257 65 H29 5.9267 5.6522 10.7137 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 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 16 17 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 27 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 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 17 44 1 49 17 45 1 50 18 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 25 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1