@MOLECULE 115996 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8746 -3.1217 5.8724 Cl 1 noname -0.0713 2 C1 4.0884 -1.6454 6.0924 C.2 1 noname 0.0351 3 C2 2.6717 -1.5101 5.9939 C.2 1 noname 0.0289 4 C3 4.7866 -0.4484 6.3887 C.2 1 noname 0.0134 5 C4 1.9978 -2.7315 5.5535 C.2 1 noname 0.0258 6 C5 1.9654 -0.2816 6.2284 C.2 1 noname -0.0009 7 C6 4.1250 0.8315 6.5879 C.2 1 noname -0.0049 8 O1 2.6657 -3.7418 5.2442 O.2 1 noname -0.2929 9 N1 0.5251 -2.7633 5.4768 N.3 1 noname -0.0644 10 C7 2.6978 0.8850 6.5141 C.2 1 noname -0.0162 11 C8 4.8381 2.0602 6.8815 C.2 1 noname 0.0475 12 C9 -0.1005 -4.0004 5.9616 C.3 1 noname 0.0218 13 C10 -0.3453 -1.7646 4.7906 C.3 1 noname 0.0190 14 N2 4.1003 3.2337 7.0201 N.2 1 noname -0.2227 15 C11 6.2611 2.1578 7.0528 C.2 1 noname 0.0402 16 C12 -1.2137 -3.6141 6.9625 C.3 1 noname 0.0229 17 C13 -1.3564 -1.2306 5.8533 C.3 1 noname 0.0119 18 C14 4.6613 4.4407 7.3105 C.2 1 noname 0.0454 19 C15 7.1011 1.1717 6.9598 C.1 1 noname -0.0101 20 C16 6.8185 3.4144 7.3525 C.2 1 noname 0.0369 21 N3 -1.4494 -2.1063 7.0768 N.3 1 noname -0.2977 22 C17 -2.5006 -4.3804 6.5632 C.3 1 noname -0.0362 23 N4 6.0098 4.5037 7.4717 N.2 1 noname -0.2313 24 C18 7.7356 0.1651 6.8442 C.1 1 noname -0.0269 25 C19 8.2606 3.5502 7.5354 C.3 1 noname 0.0467 26 C20 -2.5653 -1.7124 7.9896 C.3 1 noname -0.0014 27 C21 -3.6031 -4.0309 7.5958 C.3 1 noname -0.0505 28 C22 8.4015 -0.9560 6.7105 C.2 1 noname -0.0258 29 C23 8.8149 4.5353 6.5043 C.3 1 noname -0.0597 30 C24 -3.8815 -2.5047 7.7217 C.3 1 noname -0.0403 31 C25 8.0334 -2.1254 7.4418 C.2 1 noname 0.0129 32 C26 9.5435 -0.9528 5.8641 C.2 1 noname -0.0243 33 N5 8.8548 -3.2165 7.2717 N.2 1 noname -0.2633 34 C27 10.3654 -2.0927 5.7143 C.2 1 noname -0.0315 35 C28 9.9712 -3.2426 6.4634 C.2 1 noname 0.0173 36 N6 10.6981 -4.3652 6.3794 N.3 1 noname -0.1209 37 H1 5.8719 -0.5145 6.4662 H 1 noname 0.0645 38 H2 0.8771 -0.2347 6.1898 H 1 noname 0.0631 39 H3 2.1644 1.8215 6.6767 H 1 noname 0.0629 40 H4 -0.5739 -4.4620 5.0950 H 1 noname 0.0452 41 H5 0.6728 -4.5376 6.5108 H 1 noname 0.0452 42 H6 0.3023 -0.9386 4.4966 H 1 noname 0.0449 43 H7 -0.9085 -2.3114 4.0344 H 1 noname 0.0449 44 H8 -0.8939 -3.8916 7.9669 H 1 noname 0.0480 45 H9 -0.9613 -0.2793 6.2095 H 1 noname 0.0444 46 H10 -2.3437 -1.2727 5.3934 H 1 noname 0.0444 47 H11 4.0458 5.3346 7.4115 H 1 noname 0.1061 48 H12 -2.8246 -3.9835 5.6012 H 1 noname 0.0283 49 H13 -2.2867 -5.4439 6.6700 H 1 noname 0.0283 50 H14 8.3972 3.9942 8.5215 H 1 noname 0.0329 51 H15 8.6843 2.5703 7.3155 H 1 noname 0.0329 52 H16 -2.2287 -1.9894 8.9886 H 1 noname 0.0430 53 H17 -2.7724 -0.6685 7.7541 H 1 noname 0.0430 54 H18 -4.5220 -4.4719 7.2094 H 1 noname 0.0267 55 H19 -3.2130 -4.3448 8.5640 H 1 noname 0.0267 56 H20 9.2862 5.3728 7.0186 H 1 noname 0.0234 57 H21 9.5524 4.0310 5.8798 H 1 noname 0.0234 58 H22 8.0011 4.9039 5.8798 H 1 noname 0.0234 59 H23 -4.5040 -2.3778 8.6074 H 1 noname 0.0279 60 H24 -4.2461 -2.1774 6.7480 H 1 noname 0.0279 61 H25 7.1659 -2.1825 8.0993 H 1 noname 0.0853 62 H26 9.7969 -0.0476 5.3123 H 1 noname 0.0637 63 H27 11.2419 -2.0853 5.0663 H 1 noname 0.0656 64 H28 10.2379 -5.2637 6.3478 H 1 noname 0.1257 65 H29 11.7063 -4.3128 6.3478 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 17 21 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 27 30 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 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 22 48 1 53 22 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 29 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