@MOLECULE 100623 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.7298 -1.1359 -5.3377 Cl 1 noname -0.0805 2 C1 0.2569 -0.6686 -4.6607 C.2 1 noname 0.0058 3 C2 -0.2720 -1.3809 -3.5555 C.2 1 noname -0.0078 4 C3 -0.4492 0.4339 -5.1968 C.2 1 noname -0.0205 5 C4 -1.5522 -1.0530 -2.9682 C.2 1 noname 0.0082 6 C5 -1.6795 0.8694 -4.6383 C.2 1 noname -0.0076 7 N1 -2.1576 -1.8260 -1.9432 N.3 1 noname 0.0627 8 C6 -2.2084 0.1224 -3.5261 C.2 1 noname -0.0077 9 C7 -1.6395 -3.0329 -1.3606 C.2 1 noname -0.0433 10 C8 -3.3826 -1.3681 -1.4572 C.2 1 noname -0.0260 11 C9 -3.4416 0.5375 -2.9769 C.2 1 noname 0.0723 12 C10 -1.6917 -3.3360 0.0615 C.2 1 noname -0.0523 13 C11 -0.9471 -3.9975 -2.1924 C.2 1 noname -0.0523 14 C12 -4.0194 -0.2054 -1.9268 C.2 1 noname 0.0370 15 O1 -4.0166 1.5558 -3.4183 O.2 1 noname -0.2968 16 C13 -1.0255 -4.4759 0.6258 C.2 1 noname -0.0602 17 C14 -0.2333 -5.1120 -1.6681 C.2 1 noname -0.0602 18 C15 -5.2595 0.2350 -1.2726 C.3 1 noname 0.0329 19 C16 -0.2872 -5.3203 -0.2593 C.2 1 noname -0.0654 20 N2 -4.8828 1.1242 -0.1758 N.3 1 noname -0.0696 21 C17 -6.1147 1.6302 0.3963 C.2 1 noname -0.0380 22 O2 -7.2859 1.4300 0.0079 O.2 1 noname -0.2930 23 N3 -5.6641 2.4314 1.5367 N.3 1 noname -0.0697 24 C18 -6.7824 3.0855 2.2233 C.3 1 noname 0.0298 25 C19 -6.2305 4.0122 3.2922 C.3 1 noname 0.0240 26 C20 -7.6815 2.1973 3.0985 C.3 1 noname -0.0226 27 N4 -7.4416 4.3501 4.0623 N.3 1 noname -0.0270 28 C21 -8.3100 3.1637 4.0910 C.3 1 noname 0.0097 29 C22 -7.7049 5.5321 4.6360 C.2 1 noname 0.0530 30 O3 -8.7719 5.6972 5.2659 O.2 1 noname -0.2514 31 O4 -6.8179 6.5446 4.5337 O.3 1 noname -0.1959 32 C23 -7.0969 7.7972 5.1416 C.3 1 noname 0.0710 33 C24 -5.9390 8.7617 4.8772 C.3 1 noname -0.0357 34 C25 -8.3858 8.3740 4.5527 C.3 1 noname -0.0357 35 C26 -7.2666 7.6054 6.6500 C.3 1 noname -0.0357 36 H1 0.3197 -2.2004 -3.1475 H 1 noname 0.0644 37 H2 -0.0367 0.9590 -6.0583 H 1 noname 0.0638 38 H3 -2.1954 1.7390 -5.0455 H 1 noname 0.0631 39 H4 -3.8664 -1.9478 -0.6710 H 1 noname 0.0634 40 H5 -2.2521 -2.6833 0.7307 H 1 noname 0.0629 41 H6 -0.9641 -3.8778 -3.2757 H 1 noname 0.0629 42 H7 -1.0786 -4.6934 1.6925 H 1 noname 0.0622 43 H8 0.3317 -5.7791 -2.3191 H 1 noname 0.0622 44 H9 -5.8127 0.8341 -1.9959 H 1 noname 0.0485 45 H10 -5.7219 -0.6459 -0.8273 H 1 noname 0.0485 46 H11 0.2612 -6.1637 0.1602 H 1 noname 0.0622 47 H12 -3.9463 1.3472 0.1296 H 1 noname 0.1327 48 H13 -4.6978 2.5219 1.8162 H 1 noname 0.1327 49 H14 -7.3082 3.5055 1.3658 H 1 noname 0.0483 50 H15 -5.5682 3.4412 3.9429 H 1 noname 0.0452 51 H16 -5.8721 4.9240 2.8144 H 1 noname 0.0452 52 H17 -8.4793 1.8015 2.4701 H 1 noname 0.0296 53 H18 -7.0406 1.5166 3.6589 H 1 noname 0.0296 54 H19 -9.2830 3.4664 3.7040 H 1 noname 0.0437 55 H20 -8.2310 2.7297 5.0877 H 1 noname 0.0437 56 H21 -5.5276 9.1044 5.8266 H 1 noname 0.0259 57 H22 -5.1627 8.2500 4.3083 H 1 noname 0.0259 58 H23 -6.3019 9.6177 4.3083 H 1 noname 0.0259 59 H24 -9.0530 8.6726 5.3613 H 1 noname 0.0259 60 H25 -8.1478 9.2426 3.9386 H 1 noname 0.0259 61 H26 -8.8750 7.6179 3.9386 H 1 noname 0.0259 62 H27 -7.2925 6.5403 6.8803 H 1 noname 0.0259 63 H28 -6.4297 8.0697 7.1717 H 1 noname 0.0259 64 H29 -8.1985 8.0697 6.9728 H 1 noname 0.0259 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 24 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 27 28 1 33 29 30 2 34 29 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 32 35 1 39 3 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 13 41 1 45 16 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 20 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 33 56 1 60 33 57 1 61 33 58 1 62 34 59 1 63 34 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1