@MOLECULE 116130 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4504 -1.2208 3.0162 Cl 1 noname -0.0713 2 C1 1.8214 -0.7946 3.1198 C.2 1 noname 0.0351 3 C2 1.2987 -0.1337 4.2729 C.2 1 noname 0.0289 4 C3 0.9137 -1.0792 2.0619 C.2 1 noname 0.0134 5 C4 2.2159 0.3188 5.3338 C.2 1 noname 0.0258 6 C5 -0.0714 0.2288 4.4386 C.2 1 noname -0.0010 7 C6 -0.4749 -0.7204 2.1651 C.2 1 noname -0.0049 8 O1 2.4047 -0.3663 6.3621 O.2 1 noname -0.2929 9 N1 2.9111 1.6241 5.1363 N.3 1 noname -0.0646 10 C7 -0.9569 -0.0609 3.3672 C.2 1 noname -0.0162 11 C8 -1.4080 -1.0114 1.0947 C.2 1 noname 0.0475 12 C9 3.5045 2.0539 6.4347 C.3 1 noname 0.0189 13 C10 2.2389 2.6917 4.2932 C.3 1 noname 0.0189 14 N2 -2.4886 -0.1606 1.0296 N.2 1 noname -0.2227 15 C11 -1.3274 -2.0947 0.1433 C.2 1 noname 0.0402 16 C12 2.5709 2.9889 7.2725 C.3 1 noname 0.0116 17 C13 1.7175 3.9463 5.0501 C.3 1 noname 0.0116 18 C14 -3.5202 -0.2854 0.1470 C.2 1 noname 0.0454 19 C15 -0.3854 -3.0191 0.0135 C.1 1 noname -0.0101 20 C16 -2.4064 -2.2060 -0.7550 C.2 1 noname 0.0369 21 N3 1.4823 3.6623 6.4915 N.3 1 noname -0.2994 22 N4 -3.4471 -1.3276 -0.7292 N.2 1 noname -0.2313 23 C17 0.4554 -3.8721 -0.1360 C.1 1 noname -0.0269 24 C18 -2.4096 -3.2874 -1.7360 C.3 1 noname 0.0467 25 C19 1.0844 4.8935 7.1721 C.3 1 noname 0.0106 26 C20 1.3932 -4.8049 -0.2867 C.2 1 noname -0.0258 27 C21 -3.6436 -4.1663 -1.5221 C.3 1 noname -0.0597 28 C22 0.5733 4.5585 8.5748 C.3 1 noname 0.0052 29 C23 2.6144 -4.7175 0.4527 C.2 1 noname 0.0129 30 C24 1.2083 -5.9122 -1.1809 C.2 1 noname -0.0243 31 N5 0.1754 5.7897 9.2555 N.3 1 noname -0.3292 32 N6 3.5526 -5.7136 0.2602 N.2 1 noname -0.2633 33 C25 2.1913 -6.9291 -1.3635 C.2 1 noname -0.0315 34 C26 3.3821 -6.7820 -0.5984 C.2 1 noname 0.0173 35 N7 4.3552 -7.6961 -0.7129 N.3 1 noname -0.1209 36 H1 1.2849 -1.5760 1.1655 H 1 noname 0.0645 37 H2 -0.4284 0.7091 5.3496 H 1 noname 0.0631 38 H3 -2.0047 0.2224 3.4673 H 1 noname 0.0629 39 H4 3.6247 1.1342 7.0072 H 1 noname 0.0449 40 H5 4.3791 2.6446 6.1623 H 1 noname 0.0449 41 H6 3.0218 3.0525 3.6261 H 1 noname 0.0449 42 H7 1.3544 2.2050 3.8823 H 1 noname 0.0449 43 H8 2.0475 2.3467 7.9809 H 1 noname 0.0444 44 H9 3.1970 3.8040 7.6354 H 1 noname 0.0444 45 H10 2.5148 4.6891 5.0263 H 1 noname 0.0444 46 H11 0.7375 4.1853 4.6371 H 1 noname 0.0444 47 H12 -4.3587 0.4109 0.1422 H 1 noname 0.1061 48 H13 -2.5113 -2.8084 -2.7098 H 1 noname 0.0329 49 H14 -1.5312 -3.8941 -1.5161 H 1 noname 0.0329 50 H15 1.9951 5.4815 7.2858 H 1 noname 0.0443 51 H16 0.2450 5.2933 6.6031 H 1 noname 0.0443 52 H17 -3.8197 -4.2917 -0.4538 H 1 noname 0.0234 53 H18 -4.5114 -3.6918 -1.9802 H 1 noname 0.0234 54 H19 -3.4788 -5.1416 -1.9802 H 1 noname 0.0234 55 H20 -0.3374 3.9705 8.4611 H 1 noname 0.0438 56 H21 1.4127 4.1587 9.1438 H 1 noname 0.0438 57 H22 2.8261 -3.9069 1.1499 H 1 noname 0.0853 58 H23 0.2796 -5.9841 -1.7468 H 1 noname 0.0637 59 H24 0.8702 6.4840 9.4906 H 1 noname 0.1184 60 H25 -0.7944 5.9459 9.4906 H 1 noname 0.1184 61 H26 2.0417 -7.7664 -2.0452 H 1 noname 0.0656 62 H27 4.1230 -8.6781 -0.7561 H 1 noname 0.1257 63 H28 5.3208 -7.4031 -0.7561 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 29 32 1 35 30 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 33 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1