@MOLECULE 178351 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4255 2.4447 -7.5648 F 1 noname -0.1579 2 C1 0.7434 1.9881 -7.2214 C.2 1 noname 0.0542 3 C2 1.4649 1.1136 -8.0956 C.2 1 noname 0.0417 4 C3 1.3212 2.3527 -5.9699 C.2 1 noname 0.0296 5 N1 0.9719 0.9311 -9.3815 N.3 1 noname -0.1113 6 C4 2.6935 0.4715 -7.6677 C.2 1 noname -0.0111 7 C5 2.5965 1.8041 -5.6042 C.2 1 noname -0.0137 8 C6 1.8583 0.9514 -10.5042 C.2 1 noname 0.1234 9 C7 3.2567 0.8156 -6.4209 C.2 1 noname -0.0241 10 C8 3.2339 2.2396 -4.3858 C.2 1 noname 0.0740 11 O1 2.9794 1.4810 -10.3453 O.2 1 noname -0.2539 12 N2 1.5602 0.4132 -11.7915 N.3 1 noname -0.1134 13 N3 2.4210 2.3889 -3.3053 N.2 1 noname -0.2347 14 C9 4.6383 2.4999 -4.1784 C.2 1 noname 0.0430 15 C10 2.4724 0.3117 -12.8040 C.2 1 noname 0.0285 16 C11 2.8017 2.7404 -2.0526 C.2 1 noname 0.1041 17 C12 5.6350 2.4393 -5.2860 C.2 1 noname 0.0384 18 C13 5.0864 2.8266 -2.8718 C.2 1 noname 0.1077 19 C14 1.9856 -0.0518 -14.0906 C.2 1 noname 0.0475 20 C15 3.8820 0.5413 -12.7066 C.2 1 noname 0.0475 21 N4 4.1502 2.9240 -1.8813 N.2 1 noname -0.2059 22 N5 1.8500 2.8829 -1.0760 N.3 1 noname -0.0527 23 O2 5.7724 1.4360 -6.0189 O.2 1 noname -0.2883 24 N6 6.4414 3.6558 -5.4439 N.3 1 noname -0.0608 25 O3 6.4097 2.9579 -2.4808 O.3 1 noname -0.2253 26 N7 2.8424 -0.1518 -15.1605 N.2 1 noname -0.1848 27 N8 4.7004 0.4277 -13.8012 N.2 1 noname -0.1848 28 C16 0.5513 3.4872 -1.4414 C.3 1 noname 0.0325 29 C17 2.1603 2.4551 0.2830 C.3 1 noname 0.0325 30 C18 7.6226 3.7174 -4.5576 C.3 1 noname 0.0353 31 C19 6.1174 4.6764 -6.3612 C.3 1 noname 0.0034 32 C20 7.2328 3.9782 -3.0831 C.3 1 noname 0.0843 33 C21 4.1820 0.0874 -15.0176 C.2 1 noname 0.1186 34 C22 -0.2761 3.9629 -0.1922 C.3 1 noname 0.0713 35 C23 1.1447 3.0118 1.3535 C.3 1 noname 0.0713 36 C24 5.2076 5.7022 -5.6824 C.3 1 noname -0.0519 37 C25 8.4997 4.1708 -2.2472 C.3 1 noname -0.0342 38 C26 6.3803 5.2486 -3.0954 C.3 1 noname -0.0342 39 O4 4.9979 -0.0138 -16.0884 O.3 1 noname -0.2103 40 O5 0.6377 4.2863 0.8849 O.3 1 noname -0.3721 41 C27 -1.1053 2.8238 0.4285 C.3 1 noname -0.0229 42 C28 -0.1497 2.1793 1.4556 C.3 1 noname -0.0229 43 C29 5.0823 1.2451 -16.7399 C.3 1 noname 0.0456 44 H1 0.7971 3.0388 -5.3045 H 1 noname 0.0660 45 H2 -0.0206 0.7852 -9.4988 H 1 noname 0.1386 46 H3 3.1956 -0.2728 -8.2857 H 1 noname 0.0640 47 H4 4.1776 0.3306 -6.0971 H 1 noname 0.0630 48 H5 0.6312 0.0779 -12.0024 H 1 noname 0.1386 49 H6 0.9291 -0.2588 -14.2609 H 1 noname 0.0858 50 H7 4.3511 0.8135 -11.7611 H 1 noname 0.0858 51 H8 0.8086 4.3776 -2.0150 H 1 noname 0.0462 52 H9 -0.0106 2.6798 -1.9111 H 1 noname 0.0462 53 H10 2.0495 1.3710 0.2601 H 1 noname 0.0462 54 H11 3.1333 2.8992 0.4936 H 1 noname 0.0462 55 H12 8.0669 2.7229 -4.5994 H 1 noname 0.0465 56 H13 8.1919 4.5833 -4.8954 H 1 noname 0.0465 57 H14 7.0634 5.1642 -6.5962 H 1 noname 0.0433 58 H15 5.5469 4.1853 -7.1495 H 1 noname 0.0433 59 H16 -0.8810 4.8195 -0.4898 H 1 noname 0.0616 60 H17 1.6665 3.0880 2.3074 H 1 noname 0.0616 61 H18 5.2941 5.6047 -4.6002 H 1 noname 0.0243 62 H19 5.5061 6.7069 -5.9816 H 1 noname 0.0243 63 H20 4.1744 5.5259 -5.9816 H 1 noname 0.0243 64 H21 8.2455 4.1322 -1.1879 H 1 noname 0.0260 65 H22 9.2119 3.3789 -2.4790 H 1 noname 0.0260 66 H23 8.9443 5.1387 -2.4790 H 1 noname 0.0260 67 H24 6.1732 5.5571 -2.0707 H 1 noname 0.0260 68 H25 6.9191 6.0428 -3.6122 H 1 noname 0.0260 69 H26 5.4411 5.0509 -3.6122 H 1 noname 0.0260 70 H27 -1.9335 3.2733 0.9763 H 1 noname 0.0294 71 H28 -1.3030 2.0900 -0.3529 H 1 noname 0.0294 72 H29 0.0758 1.1691 1.1140 H 1 noname 0.0294 73 H30 -0.5705 2.3376 2.4485 H 1 noname 0.0294 74 H31 5.1353 2.0377 -15.9935 H 1 noname 0.0536 75 H32 5.9761 1.2725 -17.3632 H 1 noname 0.0536 76 H33 4.2001 1.3915 -17.3632 H 1 noname 0.0536 @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 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 19 49 1 55 20 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 37 66 1 72 38 67 1 73 38 68 1 74 38 69 1 75 41 70 1 76 41 71 1 77 42 72 1 78 42 73 1 79 43 74 1 80 43 75 1 81 43 76 1 @SUBSTRUCTURE 1 noname 1