@MOLECULE 50328607 80 87 1 SMALL USER_CHARGES @ATOM 1 F1 5.0449 -10.7190 10.0830 F 1 noname -0.1661 2 C1 5.2944 -10.3048 11.3659 C.3 1 noname 0.4167 3 F2 5.1354 -11.3605 12.2260 F 1 noname -0.1661 4 F3 4.4182 -9.3054 11.7021 F 1 noname -0.1661 5 C2 6.6627 -9.8038 11.4581 C.2 1 noname 0.0115 6 C3 6.9586 -8.4180 11.2159 C.2 1 noname -0.0027 7 C4 7.7383 -10.6745 11.7901 C.2 1 noname 0.0087 8 C5 5.8980 -7.4826 11.1204 C.2 1 noname -0.0232 9 C6 8.2969 -7.9014 11.1768 C.2 1 noname -0.0301 10 C7 9.0693 -10.1326 11.8530 C.2 1 noname -0.0081 11 C8 5.3740 -6.9552 12.3571 C.2 1 noname -0.0300 12 C9 5.3837 -7.0914 9.8380 C.2 1 noname -0.0300 13 C10 9.3695 -8.7699 11.4951 C.2 1 noname -0.0230 14 N1 10.0850 -10.9473 12.3080 N.3 1 noname -0.1138 15 C11 4.2471 -6.1018 12.3118 C.2 1 noname -0.0128 16 C12 4.2660 -6.2200 9.7917 C.2 1 noname -0.0128 17 C13 10.3938 -11.1743 13.6679 C.2 1 noname 0.0144 18 C14 10.7591 -11.6054 11.2875 C.2 1 noname 0.1014 19 C15 3.7008 -5.8061 11.0432 C.2 1 noname -0.0080 20 C16 9.9615 -10.4141 14.8180 C.2 1 noname 0.0165 21 C17 11.2944 -12.2721 13.9484 C.2 1 noname 0.0113 22 O1 10.5097 -11.3017 10.1009 O.2 1 noname -0.2762 23 C18 11.7135 -12.6029 11.5503 C.2 1 noname 0.0510 24 C19 2.4541 -5.0690 11.1670 C.2 1 noname 0.0154 25 C20 10.3331 -10.8736 16.1378 C.2 1 noname 0.0401 26 C21 9.2863 -9.1641 14.7523 C.2 1 noname -0.0116 27 C22 11.5934 -12.7026 15.2513 C.2 1 noname 0.0094 28 C23 11.9493 -12.9506 12.8949 C.2 1 noname 0.0024 29 O2 2.3003 -4.2156 12.0673 O.2 1 noname -0.2949 30 N2 1.3836 -5.3521 10.2101 N.3 1 noname -0.0662 31 N3 11.0850 -11.9957 16.2874 N.2 1 noname -0.2436 32 C24 10.0229 -10.1901 17.3460 C.2 1 noname -0.0082 33 C25 9.0390 -8.3814 15.9254 C.2 1 noname -0.0331 34 C26 0.2656 -4.4296 10.3227 C.3 1 noname 0.0189 35 C27 1.0225 -6.6489 9.6231 C.3 1 noname 0.0189 36 C28 9.3827 -8.9372 17.2042 C.2 1 noname -0.0284 37 C29 8.5657 -7.0187 15.8148 C.2 1 noname -0.0129 38 C30 0.1994 -3.8367 8.8836 C.3 1 noname 0.0113 39 C31 0.9190 -6.2406 8.1055 C.3 1 noname 0.0113 40 C32 7.6018 -6.4503 16.7047 C.2 1 noname 0.0035 41 C33 9.1281 -6.1429 14.8284 C.2 1 noname -0.0214 42 N4 0.3625 -4.8650 7.7926 N.3 1 noname -0.3037 43 N5 7.2897 -5.1260 16.6523 N.2 1 noname -0.2447 44 C34 8.7854 -4.7858 14.7509 C.2 1 noname 0.0063 45 C35 1.1069 -4.2799 6.6787 C.3 1 noname -0.0132 46 C36 7.8628 -4.2748 15.7333 C.2 1 noname 0.0246 47 C37 9.3388 -3.9424 13.7359 C.2 1 noname -0.0398 48 C38 7.5207 -2.8966 15.7549 C.2 1 noname -0.0164 49 C39 8.9651 -2.5695 13.7560 C.2 1 noname -0.0589 50 C40 8.0858 -2.0503 14.7494 C.2 1 noname -0.0523 51 H1 7.5479 -11.7288 11.9909 H 1 noname 0.0646 52 H2 8.4960 -6.8638 10.9091 H 1 noname 0.0629 53 H3 5.8261 -7.1996 13.3183 H 1 noname 0.0629 54 H4 5.8351 -7.4507 8.9132 H 1 noname 0.0629 55 H5 10.3947 -8.4007 11.4656 H 1 noname 0.0639 56 H6 3.8149 -5.6867 13.2223 H 1 noname 0.0630 57 H7 3.8599 -5.8838 8.8377 H 1 noname 0.0630 58 H8 12.2528 -13.0907 10.7383 H 1 noname 0.0675 59 H9 8.9510 -8.7980 13.7819 H 1 noname 0.0636 60 H10 12.2130 -13.5756 15.4560 H 1 noname 0.0846 61 H11 12.6478 -13.7556 13.1233 H 1 noname 0.0631 62 H12 10.2623 -10.6033 18.3259 H 1 noname 0.0645 63 H13 -0.6290 -5.0231 10.5110 H 1 noname 0.0449 64 H14 0.5580 -3.6472 11.0232 H 1 noname 0.0449 65 H15 1.8655 -7.3250 9.7653 H 1 noname 0.0449 66 H16 0.0361 -6.9212 9.9986 H 1 noname 0.0449 67 H17 9.1462 -8.3811 18.1113 H 1 noname 0.0629 68 H18 -0.8095 -3.4437 8.7577 H 1 noname 0.0443 69 H19 1.0590 -3.1740 8.7828 H 1 noname 0.0443 70 H20 1.9437 -6.2069 7.7355 H 1 noname 0.0443 71 H21 0.2011 -6.9292 7.6600 H 1 noname 0.0443 72 H22 7.0842 -7.0506 17.4529 H 1 noname 0.0846 73 H23 9.8483 -6.5258 14.1053 H 1 noname 0.0636 74 H24 1.5205 -5.0763 6.0599 H 1 noname 0.0394 75 H25 0.4377 -3.6636 6.0783 H 1 noname 0.0394 76 H26 1.9176 -3.6636 7.0674 H 1 noname 0.0394 77 H27 10.0184 -4.3306 12.9772 H 1 noname 0.0629 78 H28 6.8481 -2.5020 16.5164 H 1 noname 0.0645 79 H29 9.3615 -1.9000 12.9927 H 1 noname 0.0622 80 H30 7.8413 -0.9881 14.7401 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 2 32 24 30 1 33 25 31 1 34 25 32 2 35 26 33 1 36 27 31 2 37 30 34 1 38 30 35 1 39 32 36 1 40 33 37 1 41 33 36 2 42 34 38 1 43 35 39 1 44 37 40 1 45 37 41 2 46 38 42 1 47 39 42 1 48 40 43 2 49 41 44 1 50 42 45 1 51 43 46 1 52 44 47 2 53 44 46 1 54 46 48 2 55 47 49 1 56 48 50 1 57 49 50 2 58 7 51 1 59 9 52 1 60 11 53 1 61 12 54 1 62 13 55 1 63 15 56 1 64 16 57 1 65 23 58 1 66 26 59 1 67 27 60 1 68 28 61 1 69 32 62 1 70 34 63 1 71 34 64 1 72 35 65 1 73 35 66 1 74 36 67 1 75 38 68 1 76 38 69 1 77 39 70 1 78 39 71 1 79 40 72 1 80 41 73 1 81 45 74 1 82 45 75 1 83 45 76 1 84 47 77 1 85 48 78 1 86 49 79 1 87 50 80 1 @SUBSTRUCTURE 1 noname 1