@MOLECULE 50322823 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8137 -3.5595 -0.5199 Cl 1 noname -0.0642 2 C1 2.9870 -2.5286 0.8041 C.2 1 noname 0.0349 3 C2 3.7757 -2.9135 1.9351 C.2 1 noname 0.0270 4 C3 2.3504 -1.2499 0.8243 C.2 1 noname -0.0097 5 F1 4.3713 -4.0701 1.9203 F 1 noname -0.1617 6 C4 3.9323 -2.0706 3.0825 C.2 1 noname -0.0008 7 C5 2.5155 -0.3715 1.9632 C.2 1 noname -0.0240 8 C6 3.2931 -0.7913 3.0924 C.2 1 noname -0.0392 9 N1 1.9683 0.8920 2.0191 N.3 1 noname 0.0048 10 C7 1.1522 1.3955 1.0471 C.2 1 noname 0.0436 11 N2 1.7658 1.8958 -0.0641 N.2 1 noname -0.2406 12 C8 -0.2329 1.1290 1.0439 C.2 1 noname -0.0127 13 C9 1.1494 1.9849 -1.2744 C.2 1 noname 0.0475 14 C10 -0.8609 1.2631 -0.2414 C.2 1 noname 0.0536 15 C11 -0.9329 0.7676 2.2238 C.2 1 noname 0.0167 16 N3 -0.1515 1.6029 -1.3486 N.2 1 noname -0.2502 17 C12 -2.2490 1.0375 -0.3563 C.2 1 noname 0.0347 18 C13 -2.3203 0.5592 2.0958 C.2 1 noname 0.0240 19 C14 -2.9536 0.6594 0.8202 C.2 1 noname 0.0511 20 N4 -3.0512 0.2646 3.1796 N.3 1 noname -0.1311 21 O1 -4.2812 0.3518 0.6987 O.3 1 noname -0.2607 22 C15 -2.4966 -0.4031 4.2005 C.2 1 noname 0.0891 23 C16 -4.4298 -1.0960 0.6957 C.3 1 noname 0.0898 24 O2 -3.1783 -0.6778 5.2115 O.2 1 noname -0.2806 25 C17 -1.1919 -0.7818 4.1366 C.2 1 noname 0.0369 26 C18 -3.8615 -1.8434 -0.5188 C.3 1 noname 0.0736 27 C19 -5.8523 -1.6075 0.6188 C.3 1 noname -0.0003 28 C20 -0.6415 -1.4445 5.1499 C.2 1 noname -0.0292 29 O3 -4.2721 -3.1770 -0.2708 O.3 1 noname -0.3785 30 C21 -5.6392 -3.0361 0.1078 C.3 1 noname 0.0494 31 C22 0.7303 -1.8427 5.0827 C.3 1 noname 0.0162 32 N5 0.8208 -3.2983 5.1847 N.3 1 noname -0.3056 33 C23 2.2233 -3.7055 5.1160 C.3 1 noname -0.0133 34 C24 0.0809 -3.9111 4.0827 C.3 1 noname -0.0133 35 H1 1.7406 -0.9456 -0.0264 H 1 noname 0.0656 36 H2 4.5284 -2.3975 3.9345 H 1 noname 0.0654 37 H3 3.3984 -0.1378 3.9584 H 1 noname 0.0640 38 H4 2.1763 1.4795 2.8139 H 1 noname 0.1357 39 H5 1.6794 2.3497 -2.1543 H 1 noname 0.1062 40 H6 -0.4286 0.6554 3.1835 H 1 noname 0.0648 41 H7 -2.7560 1.1508 -1.3145 H 1 noname 0.0673 42 H8 -4.0201 0.5459 3.2271 H 1 noname 0.1375 43 H9 -3.9104 -1.2350 1.6438 H 1 noname 0.0633 44 H10 -0.5809 -0.5517 3.2638 H 1 noname 0.0671 45 H11 -4.3754 -1.5123 -1.4212 H 1 noname 0.0593 46 H12 -2.7725 -1.8300 -0.4757 H 1 noname 0.0593 47 H13 -6.2524 -1.6568 1.6315 H 1 noname 0.0317 48 H14 -6.3784 -1.0390 -0.1480 H 1 noname 0.0317 49 H15 -1.2889 -1.6530 6.0016 H 1 noname 0.0591 50 H16 -5.7884 -3.7221 0.9416 H 1 noname 0.0567 51 H17 -6.2153 -3.1594 -0.8093 H 1 noname 0.0567 52 H18 1.0822 -1.5676 4.0884 H 1 noname 0.0474 53 H19 1.2148 -1.4276 5.9664 H 1 noname 0.0474 54 H20 2.6182 -3.8201 6.1255 H 1 noname 0.0394 55 H21 2.3005 -4.6546 4.5857 H 1 noname 0.0394 56 H22 2.7967 -2.9452 4.5857 H 1 noname 0.0394 57 H23 0.1371 -4.9964 4.1664 H 1 noname 0.0394 58 H24 -0.9619 -3.5968 4.1260 H 1 noname 0.0394 59 H25 0.5159 -3.5968 3.1339 H 1 noname 0.0394 @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 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 16 1 19 15 18 1 20 17 19 1 21 18 20 1 22 18 19 2 23 19 21 1 24 20 22 1 25 23 21 1 26 22 24 2 27 22 25 1 28 23 26 1 29 23 27 1 30 25 28 2 31 26 29 1 32 27 30 1 33 28 31 1 34 29 30 1 35 31 32 1 36 32 33 1 37 32 34 1 38 4 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 13 39 1 43 15 40 1 44 17 41 1 45 20 42 1 46 23 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 33 54 1 58 33 55 1 59 33 56 1 60 34 57 1 61 34 58 1 62 34 59 1 @SUBSTRUCTURE 1 noname 1