@MOLECULE 178301 77 83 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4759 2.3833 -7.5469 F 1 noname -0.1579 2 C1 0.7057 1.9459 -7.2226 C.2 1 noname 0.0542 3 C2 1.4283 1.0911 -8.1131 C.2 1 noname 0.0417 4 C3 1.2936 2.3152 -5.9734 C.2 1 noname 0.0296 5 N1 0.9288 0.8972 -9.3954 N.3 1 noname -0.1114 6 C4 2.6750 0.4732 -7.7016 C.2 1 noname -0.0111 7 C5 2.5859 1.7958 -5.6240 C.2 1 noname -0.0137 8 C6 1.8206 0.9313 -10.5127 C.2 1 noname 0.1223 9 C7 3.2506 0.8269 -6.4597 C.2 1 noname -0.0241 10 C8 3.2308 2.2390 -4.4097 C.2 1 noname 0.0740 11 O1 2.9431 1.4569 -10.3502 O.2 1 noname -0.2541 12 N2 1.5104 0.4037 -11.7996 N.3 1 noname -0.1205 13 N3 2.4300 2.3717 -3.3160 N.2 1 noname -0.2347 14 C9 4.6316 2.5258 -4.2195 C.2 1 noname 0.0430 15 C10 2.4256 0.3231 -12.8275 C.2 1 noname -0.0004 16 C11 2.8236 2.7276 -2.0690 C.2 1 noname 0.1041 17 C12 5.6077 2.4856 -5.3427 C.2 1 noname 0.0384 18 C13 5.0917 2.8575 -2.9187 C.2 1 noname 0.1077 19 C14 1.8461 -0.0542 -14.0819 C.2 1 noname -0.0005 20 C15 3.8455 0.5903 -12.7052 C.2 1 noname -0.0334 21 N4 4.1692 2.9367 -1.9147 N.2 1 noname -0.2059 22 N5 1.8821 2.8501 -1.0770 N.3 1 noname -0.0527 23 O2 5.7473 1.4891 -6.0843 O.2 1 noname -0.2883 24 N6 6.3935 3.7169 -5.5056 N.3 1 noname -0.0608 25 O3 6.4182 3.0148 -2.5456 O.3 1 noname -0.2253 26 C16 2.7029 -0.1450 -15.2191 C.2 1 noname 0.0738 27 C17 0.5313 -0.0676 -14.5325 C.2 1 noname -0.0282 28 C18 4.6737 0.4885 -13.8616 C.2 1 noname -0.0031 29 C19 0.5671 3.4299 -1.4213 C.3 1 noname 0.0325 30 C20 2.2194 2.4245 0.2780 C.3 1 noname 0.0325 31 C21 7.5876 3.8026 -4.6391 C.3 1 noname 0.0353 32 C22 6.0370 4.7339 -6.4149 C.3 1 noname 0.0034 33 C23 7.2136 4.0504 -3.1585 C.3 1 noname 0.0843 34 N7 4.0422 0.1327 -15.0294 N.2 1 noname -0.2560 35 N8 2.0552 -0.8294 -16.1719 N.3 1 noname -0.0368 36 C24 0.6636 -0.7845 -15.7990 C.2 1 noname -0.1132 37 C25 -0.2517 3.8876 -0.1592 C.3 1 noname 0.0713 38 C26 1.2087 2.9600 1.3639 C.3 1 noname 0.0713 39 C27 5.1188 5.7410 -5.7193 C.3 1 noname -0.0519 40 C28 8.4880 4.2665 -2.3398 C.3 1 noname -0.0342 41 C29 6.3370 5.3043 -3.1555 C.3 1 noname -0.0342 42 O4 0.6713 4.2257 0.9055 O.3 1 noname -0.3721 43 C30 -1.0501 2.7312 0.4699 C.3 1 noname -0.0229 44 C31 -0.0680 2.1026 1.4817 C.3 1 noname -0.0229 45 H1 0.7632 2.9843 -5.2959 H 1 noname 0.0660 46 H2 -0.0612 0.7351 -9.5129 H 1 noname 0.1386 47 H3 3.1816 -0.2604 -8.3287 H 1 noname 0.0640 48 H4 4.1876 0.3621 -6.1528 H 1 noname 0.0630 49 H5 0.5798 0.0643 -11.9964 H 1 noname 0.1385 50 H6 4.2883 0.8665 -11.7483 H 1 noname 0.0655 51 H7 -0.3431 0.3574 -14.0395 H 1 noname 0.0644 52 H8 5.7475 0.6754 -13.8531 H 1 noname 0.0840 53 H9 0.7991 4.3261 -1.9967 H 1 noname 0.0462 54 H10 0.0143 2.6127 -1.8846 H 1 noname 0.0462 55 H11 2.1280 1.3386 0.2543 H 1 noname 0.0462 56 H12 3.1868 2.8858 0.4767 H 1 noname 0.0462 57 H13 8.0536 2.8185 -4.6908 H 1 noname 0.0465 58 H14 8.1320 4.6821 -4.9829 H 1 noname 0.0465 59 H15 6.9703 5.2397 -6.6625 H 1 noname 0.0433 60 H16 5.4638 4.2346 -7.1960 H 1 noname 0.0433 61 H17 2.5009 -1.2662 -16.9660 H 1 noname 0.1537 62 H18 -0.1515 -1.2194 -16.3774 H 1 noname 0.0789 63 H19 -0.8771 4.7332 -0.4454 H 1 noname 0.0616 64 H20 1.7419 3.0446 2.3108 H 1 noname 0.0616 65 H21 5.2156 5.6349 -4.6388 H 1 noname 0.0243 66 H22 5.4011 6.7524 -6.0118 H 1 noname 0.0243 67 H23 4.0858 5.5531 -6.0118 H 1 noname 0.0243 68 H24 8.2485 4.2259 -1.2772 H 1 noname 0.0260 69 H25 9.2105 3.4863 -2.5795 H 1 noname 0.0260 70 H26 8.9129 5.2412 -2.5795 H 1 noname 0.0260 71 H27 6.1299 5.6005 -2.1272 H 1 noname 0.0260 72 H28 6.8576 6.1128 -3.6687 H 1 noname 0.0260 73 H29 5.3988 5.0930 -3.6687 H 1 noname 0.0260 74 H30 -1.8791 3.1633 1.0304 H 1 noname 0.0294 75 H31 -1.2447 1.9957 -0.3107 H 1 noname 0.0294 76 H32 0.1719 1.0977 1.1341 H 1 noname 0.0294 77 H33 -0.4779 2.2503 2.4808 H 1 noname 0.0294 @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 19 27 1 29 20 28 2 30 22 29 1 31 22 30 1 32 24 31 1 33 24 32 1 34 25 33 1 35 26 34 2 36 26 35 1 37 27 36 2 38 28 34 1 39 29 37 1 40 30 38 1 41 31 33 1 42 32 39 1 43 33 40 1 44 33 41 1 45 35 36 1 46 37 42 1 47 37 43 1 48 38 44 1 49 38 42 1 50 43 44 1 51 4 45 1 52 5 46 1 53 6 47 1 54 9 48 1 55 12 49 1 56 20 50 1 57 27 51 1 58 28 52 1 59 29 53 1 60 29 54 1 61 30 55 1 62 30 56 1 63 31 57 1 64 31 58 1 65 32 59 1 66 32 60 1 67 35 61 1 68 36 62 1 69 37 63 1 70 38 64 1 71 39 65 1 72 39 66 1 73 39 67 1 74 40 68 1 75 40 69 1 76 40 70 1 77 41 71 1 78 41 72 1 79 41 73 1 80 43 74 1 81 43 75 1 82 44 76 1 83 44 77 1 @SUBSTRUCTURE 1 noname 1