@MOLECULE 50161957 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8464 -5.0573 0.5051 Cl 1 noname -0.0697 2 C1 0.0988 -3.9001 1.2885 C.2 1 noname 0.0134 3 C2 -0.1934 -3.4776 2.6286 C.2 1 noname 0.0052 4 C3 1.2162 -3.3031 0.6510 C.2 1 noname -0.0175 5 O1 -1.2459 -3.9841 3.2797 O.3 1 noname -0.2668 6 C4 0.5808 -2.5341 3.3710 C.2 1 noname -0.0220 7 C5 1.9839 -2.3425 1.3727 C.2 1 noname -0.0330 8 C6 -2.4054 -3.1544 3.0931 C.3 1 noname 0.0956 9 C7 1.6645 -1.9505 2.7169 C.2 1 noname -0.0467 10 N1 3.1005 -1.8373 0.7603 N.3 1 noname -0.0141 11 C8 -3.4887 -3.7130 3.8596 C.2 1 noname 0.0151 12 C9 3.8594 -0.8492 1.3191 C.2 1 noname 0.0304 13 N2 -4.5962 -4.1405 3.1677 N.2 1 noname -0.2422 14 C10 -3.3992 -3.8177 5.2705 C.2 1 noname -0.0143 15 C11 4.9218 -1.2831 2.1629 C.2 1 noname 0.0074 16 C12 3.3893 0.5125 1.3188 C.2 1 noname -0.0225 17 C13 -5.7099 -4.7006 3.7584 C.2 1 noname 0.0001 18 C14 -4.5272 -4.4011 5.9151 C.2 1 noname -0.0381 19 C15 5.3921 -2.4828 2.0688 C.1 1 noname 0.0696 20 C16 5.4487 -0.3738 3.1033 C.2 1 noname 0.0315 21 C17 4.0287 1.4072 2.2561 C.2 1 noname 0.0485 22 C18 2.2859 0.9707 0.5281 C.2 1 noname 0.0069 23 C19 -5.6795 -4.8391 5.1783 C.2 1 noname -0.0260 24 N3 5.8100 -3.5487 1.9852 N.1 1 noname -0.1809 25 N4 4.9644 0.9057 3.1184 N.2 1 noname -0.2701 26 C20 3.6291 2.7787 2.3470 C.2 1 noname 0.0297 27 C21 1.8835 2.3333 0.6325 C.2 1 noname 0.0188 28 C22 2.5697 3.2253 1.5080 C.2 1 noname 0.0461 29 N5 0.8524 2.7801 -0.0975 N.3 1 noname -0.1315 30 O2 2.2058 4.5249 1.5420 O.3 1 noname -0.2657 31 C23 -0.1428 1.9472 -0.4314 C.2 1 noname 0.0891 32 C24 2.9606 5.2530 0.5847 C.3 1 noname 0.0506 33 O3 -1.1046 2.3640 -1.1124 O.2 1 noname -0.2806 34 C25 -0.1064 0.6485 -0.0294 C.2 1 noname 0.0369 35 C26 2.5481 6.7258 0.6231 C.3 1 noname -0.0410 36 C27 -1.0942 -0.1781 -0.3608 C.2 1 noname -0.0292 37 C28 -1.0560 -1.5437 0.0619 C.3 1 noname 0.0162 38 N6 -2.2463 -2.2383 -0.4259 N.3 1 noname -0.3056 39 C29 -3.4423 -1.5942 0.1146 C.3 1 noname -0.0133 40 C30 -2.2798 -2.1811 -1.8864 C.3 1 noname -0.0133 41 H1 1.4790 -3.5764 -0.3709 H 1 noname 0.0655 42 H2 0.3521 -2.2681 4.4030 H 1 noname 0.0651 43 H3 -2.1747 -2.1817 3.5276 H 1 noname 0.0639 44 H4 -2.6854 -3.2293 2.0423 H 1 noname 0.0639 45 H5 2.2518 -1.2008 3.2471 H 1 noname 0.0640 46 H6 3.3749 -2.2078 -0.1383 H 1 noname 0.1342 47 H7 -2.5239 -3.4736 5.8214 H 1 noname 0.0642 48 H8 -6.5557 -5.0123 3.1455 H 1 noname 0.0839 49 H9 -4.5080 -4.5151 6.9989 H 1 noname 0.0623 50 H10 6.2250 -0.6581 3.8136 H 1 noname 0.0854 51 H11 1.7599 0.2921 -0.1435 H 1 noname 0.0648 52 H12 -6.5321 -5.2772 5.6974 H 1 noname 0.0638 53 H13 4.1189 3.4655 3.0374 H 1 noname 0.0673 54 H14 0.8254 3.7446 -0.3961 H 1 noname 0.1375 55 H15 3.9963 5.1836 0.9172 H 1 noname 0.0568 56 H16 2.6709 4.8464 -0.3843 H 1 noname 0.0568 57 H17 0.7234 0.2660 0.5649 H 1 noname 0.0671 58 H18 2.4571 7.0507 1.6596 H 1 noname 0.0254 59 H19 3.3036 7.3281 0.1186 H 1 noname 0.0254 60 H20 1.5896 6.8480 0.1186 H 1 noname 0.0254 61 H21 -1.9030 0.2467 -0.9553 H 1 noname 0.0591 62 H22 -0.1954 -1.9947 -0.4321 H 1 noname 0.0474 63 H23 -1.1146 -1.5306 1.1503 H 1 noname 0.0474 64 H24 -3.4050 -1.6142 1.2038 H 1 noname 0.0394 65 H25 -3.4847 -0.5604 -0.2285 H 1 noname 0.0394 66 H26 -4.3288 -2.1275 -0.2285 H 1 noname 0.0394 67 H27 -2.2890 -3.1937 -2.2896 H 1 noname 0.0394 68 H28 -3.1774 -1.6534 -2.2088 H 1 noname 0.0394 69 H29 -1.3979 -1.6534 -2.2496 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 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 20 1 21 16 21 1 22 16 22 2 23 17 23 2 24 18 23 1 25 19 24 3 26 20 25 2 27 21 26 2 28 21 25 1 29 22 27 1 30 26 28 1 31 27 29 1 32 27 28 2 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 32 35 1 39 34 36 2 40 36 37 1 41 37 38 1 42 38 39 1 43 38 40 1 44 4 41 1 45 6 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 14 47 1 51 17 48 1 52 18 49 1 53 20 50 1 54 22 51 1 55 23 52 1 56 26 53 1 57 29 54 1 58 32 55 1 59 32 56 1 60 34 57 1 61 35 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 37 62 1 66 37 63 1 67 39 64 1 68 39 65 1 69 39 66 1 70 40 67 1 71 40 68 1 72 40 69 1 @SUBSTRUCTURE 1 noname 1