@MOLECULE 116188 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9265 2.2148 -1.6734 Cl 1 noname -0.0713 2 C1 3.2780 1.9711 -1.9357 C.2 1 noname 0.0351 3 C2 2.2902 2.6442 -1.1504 C.2 1 noname 0.0289 4 C3 2.8095 1.0855 -2.9497 C.2 1 noname 0.0134 5 C4 2.6842 3.6564 -0.1687 C.2 1 noname 0.0258 6 C5 0.8834 2.4555 -1.2867 C.2 1 noname -0.0010 7 C6 1.3990 0.8868 -3.1485 C.2 1 noname -0.0049 8 O1 2.7486 3.3919 1.0513 O.2 1 noname -0.2929 9 N1 3.0046 5.0142 -0.6873 N.3 1 noname -0.0646 10 C7 0.4416 1.5698 -2.3004 C.2 1 noname -0.0162 11 C8 0.8915 0.0191 -4.1887 C.2 1 noname 0.0475 12 C9 3.1414 5.9239 0.4960 C.3 1 noname 0.0190 13 C10 2.2694 5.5402 -1.9032 C.3 1 noname 0.0190 14 N2 -0.3503 0.3480 -4.6873 N.2 1 noname -0.2227 15 C11 1.5550 -1.1528 -4.7238 C.2 1 noname 0.0402 16 C12 1.8134 6.6854 0.8370 C.3 1 noname 0.0121 17 C13 1.1925 6.6298 -1.6370 C.3 1 noname 0.0121 18 C14 -1.0109 -0.3816 -5.6275 C.2 1 noname 0.0454 19 C15 2.7302 -1.6316 -4.4131 C.1 1 noname -0.0101 20 C16 0.8421 -1.8933 -5.6953 C.2 1 noname 0.0369 21 N3 0.7410 6.6067 -0.2184 N.3 1 noname -0.2932 22 N4 -0.3956 -1.4958 -6.1059 N.2 1 noname -0.2313 23 C17 3.8153 -2.1019 -4.1566 C.1 1 noname -0.0269 24 C18 1.4388 -3.0977 -6.2652 C.3 1 noname 0.0467 25 C19 -0.0077 7.8491 0.0096 C.3 1 noname 0.0611 26 C20 4.9925 -2.6127 -3.8792 C.2 1 noname -0.0258 27 C21 0.5411 -4.3008 -5.9692 C.3 1 noname -0.0597 28 C22 -1.0746 7.6770 1.0486 C.2 1 noname 0.1369 29 C23 5.9212 -1.8647 -3.0927 C.2 1 noname 0.0129 30 C24 5.3697 -3.9151 -4.3481 C.2 1 noname -0.0243 31 N5 -1.8282 8.6819 1.5296 N.2 1 noname -0.0843 32 N6 -1.4373 6.5026 1.5979 N.2 1 noname -0.1350 33 N7 7.1432 -2.4453 -2.8220 N.2 1 noname -0.2633 34 C25 6.6409 -4.4905 -4.0527 C.2 1 noname -0.0315 35 O2 -2.6496 8.1416 2.3849 O.3 1 noname -0.2569 36 C26 -2.4417 6.7986 2.4411 C.2 1 noname 0.1529 37 C27 7.5208 -3.6971 -3.2630 C.2 1 noname 0.0173 38 N8 8.7323 -4.1725 -2.9437 N.3 1 noname -0.1209 39 H1 3.5313 0.5592 -3.5742 H 1 noname 0.0645 40 H2 0.1720 2.9691 -0.6400 H 1 noname 0.0631 41 H3 -0.6298 1.4146 -2.4273 H 1 noname 0.0629 42 H4 3.3544 5.2662 1.3387 H 1 noname 0.0449 43 H5 3.8696 6.6768 0.1947 H 1 noname 0.0449 44 H6 3.0386 6.0232 -2.5059 H 1 noname 0.0449 45 H7 1.7300 4.6785 -2.2965 H 1 noname 0.0449 46 H8 1.3862 6.1831 1.7049 H 1 noname 0.0444 47 H9 2.0719 7.7429 0.8917 H 1 noname 0.0444 48 H10 1.6731 7.5981 -1.7761 H 1 noname 0.0444 49 H11 0.3154 6.3667 -2.2282 H 1 noname 0.0444 50 H12 -1.9970 -0.0844 -5.9843 H 1 noname 0.1061 51 H13 1.4432 -2.9480 -7.3449 H 1 noname 0.0329 52 H14 2.3775 -3.2483 -5.7320 H 1 noname 0.0329 53 H15 0.7116 8.5603 0.4159 H 1 noname 0.0515 54 H16 -0.5181 8.0661 -0.9287 H 1 noname 0.0515 55 H17 0.4468 -4.4271 -4.8907 H 1 noname 0.0234 56 H18 -0.4449 -4.1339 -6.4030 H 1 noname 0.0234 57 H19 0.9817 -5.1984 -6.4030 H 1 noname 0.0234 58 H20 5.7015 -0.8695 -2.7061 H 1 noname 0.0853 59 H21 4.6650 -4.4883 -4.9506 H 1 noname 0.0637 60 H22 6.9239 -5.4805 -4.4102 H 1 noname 0.0656 61 H23 -2.9866 6.0825 3.0562 H 1 noname 0.1149 62 H24 8.8693 -5.1659 -2.8234 H 1 noname 0.1257 63 H25 9.5084 -3.5375 -2.8234 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 2 34 28 32 1 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 2 39 33 37 2 40 34 37 1 41 35 36 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 29 58 1 63 30 59 1 64 34 60 1 65 36 61 1 66 38 62 1 67 38 63 1 @SUBSTRUCTURE 1 noname 1