@MOLECULE 116036 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2667 -1.3774 2.9549 Cl 1 noname -0.0713 2 C1 1.7105 -0.7448 3.1103 C.2 1 noname 0.0350 3 C2 1.3510 0.0499 4.2349 C.2 1 noname 0.0289 4 C3 0.7208 -0.9888 2.1244 C.2 1 noname 0.0134 5 C4 2.4337 0.2965 5.2050 C.2 1 noname 0.0252 6 C5 0.0355 0.5806 4.4415 C.2 1 noname -0.0010 7 C6 -0.6042 -0.4603 2.2618 C.2 1 noname -0.0049 8 O1 2.7218 -0.5889 6.0390 O.2 1 noname -0.2930 9 N1 3.1959 1.5867 5.2113 N.3 1 noname -0.0663 10 C7 -0.9456 0.3280 3.4362 C.2 1 noname -0.0162 11 C8 -1.5723 -0.6956 1.2086 C.2 1 noname 0.0475 12 C9 3.4716 2.0214 6.6137 C.3 1 noname 0.0065 13 C10 2.7967 2.7265 4.3153 C.3 1 noname 0.0065 14 N2 -2.5169 0.2921 1.0704 N.2 1 noname -0.2227 15 C11 -1.6234 -1.8298 0.3150 C.2 1 noname 0.0402 16 C12 2.2158 2.6599 7.2874 C.3 1 noname -0.0343 17 C13 1.5669 3.5366 4.8338 C.3 1 noname -0.0343 18 C14 -3.5256 0.2682 0.1508 C.2 1 noname 0.0454 19 C15 -0.8218 -2.8838 0.2580 C.1 1 noname -0.0101 20 C16 -2.6730 -1.8337 -0.6198 C.2 1 noname 0.0369 21 C17 1.5856 3.7620 6.3805 C.3 1 noname -0.0105 22 N3 -3.5745 -0.8155 -0.6767 N.2 1 noname -0.2313 23 C18 -0.1135 -3.8572 0.1736 C.1 1 noname -0.0268 24 C19 -2.7989 -2.9529 -1.5489 C.3 1 noname 0.0467 25 C20 0.1693 4.0749 6.8674 C.3 1 noname 0.0622 26 C21 0.6763 -4.9254 0.0948 C.2 1 noname -0.0250 27 C22 -4.1537 -3.6343 -1.3459 C.3 1 noname -0.0597 28 O2 0.2216 4.5384 8.2087 O.3 1 noname -0.3900 29 C23 -0.6853 2.8077 6.7987 C.3 1 noname -0.0361 30 C24 -0.4486 5.1557 5.9781 C.3 1 noname -0.0361 31 C25 1.8869 -4.9766 0.8538 C.2 1 noname 0.0133 32 C26 0.3403 -6.0435 -0.7400 C.2 1 noname -0.0239 33 N4 2.6686 -6.1098 0.7370 N.2 1 noname -0.2618 34 C27 1.1628 -7.2034 -0.8450 C.2 1 noname -0.0301 35 C28 2.3522 -7.1896 -0.0642 C.2 1 noname 0.0185 36 N5 3.1798 -8.2426 -0.1069 N.3 1 noname -0.1129 37 C29 4.4460 -7.8268 -0.5672 C.3 1 noname -0.0101 38 H1 0.9810 -1.5886 1.2523 H 1 noname 0.0645 39 H2 -0.2105 1.1571 5.3332 H 1 noname 0.0631 40 H3 -1.9489 0.7343 3.5646 H 1 noname 0.0629 41 H4 3.6971 1.1064 7.1614 H 1 noname 0.0435 42 H5 4.2232 2.8065 6.5311 H 1 noname 0.0435 43 H6 3.6462 3.4093 4.3287 H 1 noname 0.0435 44 H7 2.4883 2.2584 3.3805 H 1 noname 0.0435 45 H8 1.4728 1.8664 7.3682 H 1 noname 0.0283 46 H9 2.5718 3.1665 8.1845 H 1 noname 0.0283 47 H10 1.6494 4.5265 4.3849 H 1 noname 0.0283 48 H11 0.6931 2.9174 4.6310 H 1 noname 0.0283 49 H12 -4.2558 1.0744 0.0807 H 1 noname 0.1061 50 H13 2.2583 4.6101 6.5082 H 1 noname 0.0333 51 H14 -2.7967 -2.5155 -2.5472 H 1 noname 0.0329 52 H15 -2.0256 -3.6667 -1.2649 H 1 noname 0.0329 53 H16 -4.3536 -3.7349 -0.2792 H 1 noname 0.0234 54 H17 -4.9362 -3.0317 -1.8070 H 1 noname 0.0234 55 H18 -4.1364 -4.6218 -1.8070 H 1 noname 0.0234 56 H19 0.2448 3.7874 8.8061 H 1 noname 0.2108 57 H20 -0.9140 2.4685 7.8090 H 1 noname 0.0259 58 H21 -1.6132 3.0236 6.2690 H 1 noname 0.0259 59 H22 -0.1374 2.0283 6.2690 H 1 noname 0.0259 60 H23 -0.8919 5.9309 6.6031 H 1 noname 0.0259 61 H24 0.3255 5.5948 5.3488 H 1 noname 0.0259 62 H25 -1.2197 4.7113 5.3488 H 1 noname 0.0259 63 H26 2.2079 -4.1669 1.5092 H 1 noname 0.0853 64 H27 -0.5815 -6.0102 -1.3207 H 1 noname 0.0637 65 H28 0.8990 -8.0476 -1.4820 H 1 noname 0.0656 66 H29 2.9011 -9.1763 0.1587 H 1 noname 0.1292 67 H30 5.0911 -7.6150 0.2855 H 1 noname 0.0396 68 H31 4.8906 -8.6175 -1.1715 H 1 noname 0.0396 69 H32 4.3352 -6.9264 -1.1715 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 25 30 1 33 26 31 2 34 26 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 21 50 1 54 24 51 1 55 24 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 32 64 1 68 34 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 37 69 1 @SUBSTRUCTURE 1 noname 1