@MOLECULE 50355500 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3930 -0.5017 0.3556 S.3 1 noname -0.2095 2 C1 0.3129 -0.8475 0.1525 C.2 1 noname 0.0406 3 C2 -2.0855 -2.1002 0.0007 C.2 1 noname 0.0747 4 C3 0.3094 -2.2182 -0.1268 C.2 1 noname 0.0693 5 C4 1.3949 0.0201 0.2454 C.2 1 noname 0.0339 6 N1 -3.4063 -2.4193 -0.2136 N.3 1 noname -0.0128 7 C5 -0.9371 -2.8845 -0.1896 C.2 1 noname 0.0381 8 O1 1.4623 -2.8766 -0.3713 O.3 1 noname -0.2549 9 O2 2.5560 -0.4076 0.0679 O.2 1 noname -0.2888 10 N2 1.1933 1.3150 0.5251 N.3 1 noname -0.0807 11 C6 -4.0648 -3.6115 -0.2087 C.2 1 noname -0.0429 12 C7 -4.3168 -1.4962 -0.6253 C.2 1 noname -0.0298 13 C8 1.9913 -3.3739 0.8491 C.3 1 noname 0.0871 14 C9 -5.3497 -3.3770 -0.7622 C.2 1 noname 0.0126 15 C10 -3.6965 -4.9186 0.1874 C.2 1 noname -0.0210 16 N3 -5.4791 -2.0642 -0.9612 N.2 1 noname -0.2281 17 C11 0.9836 -4.3305 1.4895 C.2 1 noname -0.0076 18 C12 3.2382 -4.0860 0.5847 C.3 1 noname -0.0339 19 C13 -6.3097 -4.3871 -1.0323 C.2 1 noname -0.0077 20 C14 -4.6383 -5.9574 -0.1138 C.2 1 noname -0.0333 21 C15 0.4717 -4.0573 2.7526 C.2 1 noname 0.0027 22 C16 0.5799 -5.4729 0.8082 C.2 1 noname -0.0391 23 C17 -5.9112 -5.7057 -0.6938 C.2 1 noname -0.0348 24 C18 -4.2012 -7.3557 0.0395 C.3 1 noname 0.0236 25 C19 -0.4438 -4.9264 3.3344 C.2 1 noname -0.0234 26 C20 0.8957 -2.8574 3.4682 C.3 1 noname 0.4164 27 C21 -0.3356 -6.3421 1.3901 C.2 1 noname -0.0557 28 N4 -3.5353 -7.8753 -1.2085 N.3 1 noname -0.2965 29 C22 -0.8475 -6.0688 2.6532 C.2 1 noname -0.0514 30 F1 0.0575 -1.8186 3.1553 F 1 noname -0.1661 31 F2 0.8502 -3.0905 4.8185 F 1 noname -0.1661 32 F3 2.1775 -2.5364 3.1028 F 1 noname -0.1661 33 C23 -2.2876 -7.1066 -1.6389 C.3 1 noname 0.0114 34 C24 -3.4263 -9.3811 -1.1602 C.3 1 noname 0.0114 35 C25 -0.9886 -7.7451 -1.0760 C.3 1 noname 0.0108 36 C26 -2.0864 -9.9992 -1.6995 C.3 1 noname 0.0108 37 N5 -0.8468 -9.1746 -1.4769 N.3 1 noname -0.3037 38 C27 0.0318 -9.8611 -0.5313 C.3 1 noname -0.0132 39 H1 -1.0095 -3.9559 -0.3765 H 1 noname 0.0679 40 H2 1.9817 1.9375 0.6306 H 1 noname 0.1275 41 H3 0.2531 1.6684 0.6306 H 1 noname 0.1275 42 H4 -4.1354 -0.4227 -0.6798 H 1 noname 0.1019 43 H5 2.2059 -2.5069 1.4739 H 1 noname 0.0657 44 H6 -2.7496 -5.1124 0.6913 H 1 noname 0.0646 45 H7 3.7101 -4.3554 1.5296 H 1 noname 0.0260 46 H8 3.0263 -4.9898 0.0136 H 1 noname 0.0260 47 H9 3.9090 -3.4442 0.0136 H 1 noname 0.0260 48 H10 -7.2837 -4.1658 -1.4688 H 1 noname 0.0646 49 H11 0.9813 -5.6872 -0.1822 H 1 noname 0.0626 50 H12 -6.5919 -6.5360 -0.8817 H 1 noname 0.0626 51 H13 -3.4398 -7.3458 0.8195 H 1 noname 0.0481 52 H14 -5.1119 -7.9392 0.1743 H 1 noname 0.0481 53 H15 -0.8452 -4.7122 4.3249 H 1 noname 0.0628 54 H16 -0.6522 -7.2379 0.8558 H 1 noname 0.0622 55 H17 -1.5654 -6.7504 3.1094 H 1 noname 0.0622 56 H18 -2.2361 -7.2028 -2.7234 H 1 noname 0.0444 57 H19 -2.3716 -6.1202 -1.1826 H 1 noname 0.0444 58 H20 -3.4650 -9.6236 -0.0982 H 1 noname 0.0444 59 H21 -4.2120 -9.7332 -1.8286 H 1 noname 0.0444 60 H22 -0.1513 -7.2275 -1.5441 H 1 noname 0.0443 61 H23 -1.0844 -7.7559 0.0098 H 1 noname 0.0443 62 H24 -1.9167 -10.9090 -1.1238 H 1 noname 0.0443 63 H25 -2.1891 -10.0514 -2.7834 H 1 noname 0.0443 64 H26 -0.2736 -9.6225 0.4875 H 1 noname 0.0394 65 H27 -0.0359 -10.9376 -0.6882 H 1 noname 0.0394 66 H28 1.0600 -9.5350 -0.6882 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 7 1 9 5 9 2 10 5 10 1 11 6 11 1 12 6 12 1 13 13 8 1 14 11 14 2 15 11 15 1 16 12 16 2 17 13 17 1 18 13 18 1 19 14 19 1 20 14 16 1 21 15 20 2 22 17 21 2 23 17 22 1 24 19 23 2 25 20 24 1 26 20 23 1 27 21 25 1 28 21 26 1 29 22 27 2 30 24 28 1 31 25 29 2 32 26 30 1 33 26 31 1 34 26 32 1 35 27 29 1 36 28 33 1 37 28 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 37 38 1 43 7 39 1 44 10 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 15 44 1 49 18 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 22 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 29 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 38 64 1 69 38 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1