@MOLECULE 50059664 71 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.7372 -11.0026 2.5195 Cl 1 noname -0.0812 2 C1 13.5441 -9.5301 2.6830 C.2 1 noname -0.0170 3 C2 12.8148 -8.3422 3.0145 C.2 1 noname 0.0002 4 C3 14.9592 -9.4610 2.4917 C.2 1 noname -0.0300 5 N1 11.4528 -8.4906 3.1526 N.3 1 noname -0.0180 6 C4 13.5038 -7.0761 3.1719 C.2 1 noname -0.0515 7 C5 15.6137 -8.1951 2.6416 C.2 1 noname -0.0761 8 C6 10.6168 -7.4767 3.4804 C.2 1 noname -0.0190 9 C7 14.9135 -6.9959 2.9823 C.2 1 noname -0.0596 10 C8 10.1846 -6.5850 2.4534 C.2 1 noname -0.0213 11 C9 10.4771 -7.2197 4.8750 C.2 1 noname -0.0390 12 C10 9.7378 -5.3256 2.9220 C.2 1 noname -0.0021 13 C11 9.9974 -5.9644 5.3044 C.2 1 noname -0.0296 14 C12 9.6774 -5.0131 4.2947 C.2 1 noname -0.0620 15 C13 9.3644 -4.2056 2.2090 C.2 1 noname 0.0098 16 N2 9.2905 -3.7116 4.3948 N.3 1 noname 0.0033 17 N3 9.1226 -3.2850 3.1631 N.2 1 noname -0.2845 18 C14 9.0901 -2.9310 5.5382 C.2 1 noname 0.0005 19 C15 8.6413 -1.5812 5.3909 C.2 1 noname -0.0038 20 C16 9.3012 -3.3995 6.8839 C.2 1 noname -0.0295 21 C17 8.4496 -0.7544 6.5354 C.2 1 noname -0.0090 22 C18 9.1045 -2.6075 8.0479 C.2 1 noname -0.0438 23 C19 7.9765 0.6174 6.3786 C.2 1 noname 0.0124 24 C20 8.6753 -1.2684 7.8443 C.2 1 noname -0.0379 25 O1 7.0396 1.1083 7.0448 O.2 1 noname -0.2961 26 N4 8.7186 1.3546 5.3568 N.3 1 noname -0.0770 27 C21 7.7877 2.3873 4.9339 C.3 1 noname 0.0158 28 C22 8.5285 3.2445 3.9097 C.3 1 noname 0.0114 29 N5 8.2109 4.6664 4.0038 N.3 1 noname -0.2994 30 C23 8.4031 5.1214 2.5994 C.3 1 noname 0.0111 31 C24 8.9145 5.3424 5.1589 C.3 1 noname 0.0111 32 C25 8.8897 6.5932 2.5205 C.3 1 noname 0.0114 33 C26 10.1748 6.1520 4.7952 C.3 1 noname 0.0114 34 N6 10.0021 6.9314 3.5264 N.3 1 noname -0.2978 35 C27 11.3872 7.1824 3.0202 C.3 1 noname 0.0097 36 C28 11.5185 8.1537 1.8346 C.3 1 noname -0.0375 37 C29 12.0448 6.0862 2.1517 C.3 1 noname -0.0375 38 C30 11.9283 6.9910 0.9187 C.3 1 noname -0.0503 39 H1 15.5276 -10.3554 2.2366 H 1 noname 0.0638 40 H2 11.0409 -9.4008 3.0040 H 1 noname 0.1342 41 H3 12.9547 -6.1724 3.4362 H 1 noname 0.0639 42 H4 16.6917 -8.1420 2.4899 H 1 noname 0.0623 43 H5 15.4393 -6.0477 3.0943 H 1 noname 0.0623 44 H6 10.1949 -6.8451 1.3950 H 1 noname 0.0646 45 H7 10.7363 -7.9808 5.6109 H 1 noname 0.0640 46 H8 9.8798 -5.7405 6.3647 H 1 noname 0.0643 47 H9 9.2792 -4.0765 1.1300 H 1 noname 0.0863 48 H10 8.4435 -1.1788 4.3973 H 1 noname 0.0651 49 H11 9.6337 -4.4270 7.0321 H 1 noname 0.0643 50 H12 9.2745 -3.0074 9.0475 H 1 noname 0.0623 51 H13 8.5161 -0.6233 8.7084 H 1 noname 0.0630 52 H14 9.6566 1.1889 5.0210 H 1 noname 0.1313 53 H15 6.9691 1.8792 4.4243 H 1 noname 0.0446 54 H16 7.5856 3.0027 5.8106 H 1 noname 0.0446 55 H17 9.5894 3.1747 4.1498 H 1 noname 0.0443 56 H18 8.1710 2.9389 2.9264 H 1 noname 0.0443 57 H19 9.2048 4.4999 2.2006 H 1 noname 0.0443 58 H20 7.4122 5.0896 2.1464 H 1 noname 0.0443 59 H21 8.1963 6.0675 5.5418 H 1 noname 0.0443 60 H22 9.2588 4.5277 5.7959 H 1 noname 0.0443 61 H23 9.3390 6.7095 1.5342 H 1 noname 0.0444 62 H24 8.0366 7.2083 2.8068 H 1 noname 0.0444 63 H25 10.3072 6.8953 5.5814 H 1 noname 0.0444 64 H26 10.9638 5.4282 4.5910 H 1 noname 0.0444 65 H27 11.7693 7.4232 4.0122 H 1 noname 0.0467 66 H28 10.5423 8.5439 1.5468 H 1 noname 0.0282 67 H29 12.3548 8.8360 1.9868 H 1 noname 0.0282 68 H30 13.0898 5.9483 2.4290 H 1 noname 0.0282 69 H31 11.3874 5.2219 2.0569 H 1 noname 0.0282 70 H32 11.0948 6.6814 0.2882 H 1 noname 0.0268 71 H33 12.9081 7.1719 0.4767 H 1 noname 0.0268 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 17 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 7 42 1 48 9 43 1 49 10 44 1 50 11 45 1 51 13 46 1 52 15 47 1 53 19 48 1 54 20 49 1 55 22 50 1 56 24 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 @SUBSTRUCTURE 1 noname 1