@MOLECULE DB02388 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7869 -12.3522 2.8795 Cl 1 noname -0.0720 2 C1 -1.7820 -11.4092 1.4765 C.2 1 noname 0.0271 3 C2 -2.7719 -11.5130 0.4533 C.2 1 noname 0.0298 4 C3 -0.7266 -10.4583 1.3439 C.2 1 noname 0.0115 5 Cl2 -4.0496 -12.6257 0.5494 Cl 1 noname -0.0714 6 C4 -2.7671 -10.7012 -0.7057 C.2 1 noname -0.0103 7 C5 -0.6954 -9.5946 0.2030 C.2 1 noname -0.0168 8 C6 -1.7145 -9.7447 -0.8047 C.2 1 noname -0.0184 9 C7 0.3133 -8.5786 0.0216 C.2 1 noname 0.0472 10 N1 0.9129 -8.4433 -1.1855 N.2 1 noname -0.2259 11 C8 0.8277 -7.5473 0.8611 C.2 1 noname -0.0591 12 C9 1.7123 -7.3471 -1.2014 C.2 1 noname -0.0276 13 N2 1.6305 -6.7728 0.0295 N.3 1 noname -0.0296 14 C10 0.5868 -7.2739 2.2805 C.2 1 noname 0.0357 15 C11 2.4820 -6.9117 -2.4025 C.3 1 noname 0.0595 16 C12 2.2020 -5.4588 0.2998 C.3 1 noname -0.0507 17 N3 1.1080 -6.1005 2.7059 N.2 1 noname -0.2242 18 C13 -0.0500 -8.0429 3.3026 C.2 1 noname -0.0182 19 C14 1.9345 -5.5106 -2.8690 C.3 1 noname -0.0309 20 C15 4.0343 -7.0000 -2.1019 C.3 1 noname -0.0309 21 C16 3.6334 -5.4502 0.8827 C.3 1 noname -0.0398 22 C17 1.1112 -5.6053 3.9713 C.2 1 noname 0.0883 23 C18 -0.1221 -7.5487 4.6387 C.2 1 noname 0.0139 24 C19 2.9777 -4.3830 -3.1919 C.3 1 noname -0.0041 25 C20 4.8785 -5.7104 -2.3609 C.3 1 noname -0.0041 26 C21 4.0839 -4.0054 1.1075 C.3 1 noname -0.0639 27 N4 0.4647 -6.3413 4.9126 N.2 1 noname -0.2411 28 N5 1.9142 -4.5659 4.2640 N.3 1 noname -0.0676 29 N6 4.1089 -4.4295 -2.2331 N.3 1 noname -0.3166 30 C22 3.3236 -4.6439 3.9964 C.3 1 noname 0.0142 31 C23 4.0816 -3.2666 4.0976 C.3 1 noname -0.0373 32 C24 3.9547 -5.8276 4.8153 C.3 1 noname -0.0373 33 C25 5.5155 -3.3231 4.7269 C.3 1 noname -0.0518 34 C26 4.5599 -5.3709 6.1676 C.3 1 noname -0.0518 35 C27 5.6389 -4.2564 5.9807 C.3 1 noname -0.0532 36 H1 0.0488 -10.3922 2.1072 H 1 noname 0.0645 37 H2 -3.5298 -10.8065 -1.4773 H 1 noname 0.0638 38 H3 -1.6878 -9.1030 -1.6854 H 1 noname 0.0630 39 H4 2.2959 -7.6061 -3.2218 H 1 noname 0.0383 40 H5 2.2637 -4.9875 -0.6811 H 1 noname 0.0473 41 H6 1.5522 -5.0376 1.0669 H 1 noname 0.0473 42 H7 -0.4837 -9.0133 3.0614 H 1 noname 0.0662 43 H8 1.4313 -5.7055 -3.8160 H 1 noname 0.0287 44 H9 1.3677 -5.1318 -2.0185 H 1 noname 0.0287 45 H10 4.1126 -7.1754 -1.0289 H 1 noname 0.0287 46 H11 4.4245 -7.7363 -2.8044 H 1 noname 0.0287 47 H12 3.5787 -5.9160 1.8667 H 1 noname 0.0280 48 H13 4.2903 -5.8660 0.1187 H 1 noname 0.0280 49 H14 -0.6213 -8.0890 5.4431 H 1 noname 0.0841 50 H15 3.4116 -4.6065 -4.1665 H 1 noname 0.0428 51 H16 2.4885 -3.4242 -3.0201 H 1 noname 0.0428 52 H17 5.6281 -5.6671 -1.5707 H 1 noname 0.0428 53 H18 5.1889 -5.7480 -3.4051 H 1 noname 0.0428 54 H19 4.1459 -3.8064 2.1774 H 1 noname 0.0231 55 H20 5.0629 -3.8551 0.6526 H 1 noname 0.0231 56 H21 3.3636 -3.3253 0.6526 H 1 noname 0.0231 57 H22 1.4734 -3.7535 4.6713 H 1 noname 0.1315 58 H23 4.3257 -3.6890 -1.5814 H 1 noname 0.1222 59 H24 3.3419 -4.8870 2.9340 H 1 noname 0.0469 60 H25 4.2316 -2.9398 3.0686 H 1 noname 0.0282 61 H26 3.4907 -2.6579 4.7820 H 1 noname 0.0282 62 H27 3.1322 -6.4963 5.0694 H 1 noname 0.0282 63 H28 4.7934 -6.1954 4.2242 H 1 noname 0.0282 64 H29 6.1547 -3.7677 3.9641 H 1 noname 0.0267 65 H30 5.7186 -2.3150 5.0883 H 1 noname 0.0267 66 H31 3.7419 -4.9160 6.7262 H 1 noname 0.0267 67 H32 5.0810 -6.2380 6.5733 H 1 noname 0.0267 68 H33 6.5766 -4.7945 5.8418 H 1 noname 0.0266 69 H34 5.5114 -3.5961 6.8386 H 1 noname 0.0266 @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 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 27 1 31 24 29 1 32 25 29 1 33 28 30 1 34 30 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 35 1 40 4 36 1 41 6 37 1 42 8 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 26 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1