@MOLECULE 116038 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.4251 0.7646 0.3246 Cl 1 noname -0.0713 2 C1 -2.2774 1.1414 -0.8531 C.2 1 noname 0.0351 3 C2 -2.0295 2.4918 -1.2467 C.2 1 noname 0.0289 4 C3 -1.5185 0.1329 -1.4937 C.2 1 noname 0.0134 5 C4 -2.7029 3.5887 -0.5578 C.2 1 noname 0.0258 6 C5 -1.1059 2.8959 -2.2516 C.2 1 noname -0.0010 7 C6 -0.5470 0.5022 -2.4992 C.2 1 noname -0.0049 8 O1 -3.6770 4.1871 -1.0635 O.2 1 noname -0.2929 9 N1 -2.1614 3.9561 0.7871 N.3 1 noname -0.0646 10 C7 -0.3596 1.8755 -2.8803 C.2 1 noname -0.0162 11 C8 0.2696 -0.4997 -3.1487 C.2 1 noname 0.0475 12 C9 -2.8023 5.2274 1.2218 C.3 1 noname 0.0190 13 C10 -0.6706 3.8617 1.0373 C.3 1 noname 0.0190 14 N2 1.5168 -0.0624 -3.5804 N.2 1 noname -0.2227 15 C11 -0.0841 -1.8763 -3.3997 C.2 1 noname 0.0402 16 C12 -2.1162 6.4804 0.6133 C.3 1 noname 0.0119 17 C13 0.1347 5.1902 0.9002 C.3 1 noname 0.0119 18 C14 2.3887 -0.8557 -4.2561 C.2 1 noname 0.0454 19 C15 -1.1933 -2.4988 -3.0581 C.1 1 noname -0.0101 20 C16 0.8429 -2.6840 -4.1133 C.2 1 noname 0.0369 21 N3 -0.6361 6.3659 0.3651 N.3 1 noname -0.2975 22 N4 2.0282 -2.1471 -4.5168 N.2 1 noname -0.2313 23 C17 -2.1907 -3.0932 -2.7593 C.1 1 noname -0.0268 24 C18 0.5272 -4.0779 -4.4114 C.3 1 noname 0.0467 25 C19 0.1308 7.6324 0.5638 C.3 1 noname 0.0141 26 C20 -3.2658 -3.7610 -2.4465 C.2 1 noname -0.0250 27 C21 1.5778 -4.9871 -3.7706 C.3 1 noname -0.0597 28 C22 -0.1722 8.7326 -0.5046 C.3 1 noname -0.0138 29 C23 0.1880 8.2031 2.0244 C.3 1 noname -0.0138 30 C24 -4.4510 -3.0575 -2.0885 C.2 1 noname 0.0133 31 C25 -3.3087 -5.1850 -2.4450 C.2 1 noname -0.0239 32 C26 0.7397 9.9768 -0.2745 C.3 1 noname 0.0482 33 C27 1.1340 9.4374 2.0573 C.3 1 noname 0.0482 34 N5 -5.5788 -3.7843 -1.7554 N.2 1 noname -0.2618 35 C28 -4.4807 -5.9290 -2.0988 C.2 1 noname -0.0301 36 O2 0.6963 10.4404 1.1041 O.3 1 noname -0.3811 37 C29 -5.6317 -5.1586 -1.7482 C.2 1 noname 0.0185 38 N6 -6.7702 -5.7791 -1.4100 N.3 1 noname -0.1129 39 C30 -7.1320 -5.4146 -0.0969 C.3 1 noname -0.0101 40 H1 -1.6793 -0.9093 -1.2177 H 1 noname 0.0645 41 H2 -0.9756 3.9423 -2.5278 H 1 noname 0.0631 42 H3 0.3571 2.1463 -3.6555 H 1 noname 0.0629 43 H4 -3.8140 5.1927 0.8174 H 1 noname 0.0449 44 H5 -2.6476 5.2738 2.2997 H 1 noname 0.0449 45 H6 -0.5830 3.5655 2.0826 H 1 noname 0.0449 46 H7 -0.2986 3.2042 0.2515 H 1 noname 0.0449 47 H8 -2.5541 6.6118 -0.3762 H 1 noname 0.0444 48 H9 -2.2121 7.2680 1.3607 H 1 noname 0.0444 49 H10 0.4154 5.4806 1.9127 H 1 noname 0.0444 50 H11 0.9062 5.0017 0.1536 H 1 noname 0.0444 51 H12 3.3534 -0.4658 -4.5809 H 1 noname 0.1061 52 H13 -0.4257 -4.2806 -3.9227 H 1 noname 0.0329 53 H14 0.6180 -4.1812 -5.4927 H 1 noname 0.0329 54 H15 1.1275 7.2344 0.3735 H 1 noname 0.0468 55 H16 1.5018 -4.9213 -2.6853 H 1 noname 0.0234 56 H17 1.4077 -6.0168 -4.0851 H 1 noname 0.0234 57 H18 2.5724 -4.6708 -4.0851 H 1 noname 0.0234 58 H19 0.1100 8.3151 -1.4711 H 1 noname 0.0306 59 H20 -1.1967 9.0621 -0.3314 H 1 noname 0.0306 60 H21 -0.8109 8.5685 2.2625 H 1 noname 0.0306 61 H22 0.6511 7.4376 2.6471 H 1 noname 0.0306 62 H23 -4.4949 -1.9685 -2.0694 H 1 noname 0.0853 63 H24 -2.4054 -5.7291 -2.7208 H 1 noname 0.0637 64 H25 1.7708 9.6603 -0.4318 H 1 noname 0.0566 65 H26 0.3264 10.7981 -0.8600 H 1 noname 0.0566 66 H27 1.0337 9.9071 3.0357 H 1 noname 0.0566 67 H28 2.1140 9.1146 1.7056 H 1 noname 0.0566 68 H29 -4.4958 -7.0189 -2.1020 H 1 noname 0.0656 69 H30 -7.2639 -6.4053 -2.0299 H 1 noname 0.1292 70 H31 -7.2959 -6.3134 0.4976 H 1 noname 0.0396 71 H32 -6.3320 -4.8243 0.3498 H 1 noname 0.0396 72 H33 -8.0480 -4.8243 -0.1231 H 1 noname 0.0396 @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 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 38 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 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1