@MOLECULE 174461 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 6.3071 3.1386 3.3245 F 1 noname -0.1566 2 C1 5.0794 2.8002 3.0582 C.2 1 noname 0.0676 3 C2 4.6231 2.9096 1.7069 C.2 1 noname 0.0455 4 C3 4.2552 2.3378 4.1313 C.2 1 noname 0.0129 5 C4 5.4699 3.3584 0.7000 C.2 1 noname 0.0333 6 C5 3.2746 2.5450 1.4230 C.2 1 noname 0.0222 7 C6 2.9126 1.9721 3.8276 C.2 1 noname -0.0038 8 O1 5.0521 3.4470 -0.4747 O.2 1 noname -0.2909 9 N1 6.7341 3.6960 0.9888 N.3 1 noname -0.0591 10 C7 2.4017 2.0792 2.4759 C.2 1 noname -0.0191 11 C8 7.5931 4.1511 -0.0325 C.3 1 noname 0.0670 12 C9 7.2054 3.5960 2.3139 C.3 1 noname -0.0044 13 C10 1.0477 1.7719 2.1406 C.2 1 noname 0.0303 14 C11 7.4959 5.5056 -0.1374 C.1 1 noname -0.1001 15 N2 0.7265 1.3492 0.8644 N.2 1 noname -0.2031 16 C12 -0.0136 1.9511 3.0891 C.2 1 noname -0.0090 17 C13 7.4107 6.6930 -0.2292 C.1 1 noname -0.1089 18 C14 -0.5392 1.0981 0.4367 C.2 1 noname 0.0515 19 C15 -1.3260 1.6820 2.7084 C.2 1 noname -0.0133 20 N3 -0.8183 0.7537 -0.8589 N.2 1 noname -0.2299 21 C16 -1.5884 1.2484 1.3826 C.2 1 noname -0.0105 22 C17 -2.0983 0.5151 -1.2889 C.2 1 noname 0.0954 23 C18 -2.8807 0.9811 0.9043 C.2 1 noname 0.0567 24 N4 -3.0765 0.6288 -0.3740 N.2 1 noname -0.2366 25 N5 -2.5282 0.2061 -2.5531 N.3 1 noname -0.0528 26 N6 -3.9900 1.1655 1.5860 N.3 1 noname -0.0852 27 C19 -2.0079 0.9505 -3.6865 C.3 1 noname 0.0380 28 C20 -3.6351 -0.7364 -2.7213 C.3 1 noname 0.0299 29 C21 -4.5359 0.1089 2.3823 C.3 1 noname 0.0365 30 C22 -4.6661 2.3834 1.2864 C.3 1 noname 0.0284 31 C23 -3.1403 1.4126 -4.6615 C.3 1 noname 0.0625 32 C24 -0.9980 0.1323 -4.5076 C.3 1 noname -0.0468 33 C25 -4.8192 -0.0558 -3.4711 C.3 1 noname 0.0600 34 C26 -6.1073 0.1336 2.3834 C.3 1 noname 0.0625 35 C27 -4.0228 0.2351 3.8182 C.3 1 noname -0.0469 36 C28 -6.0428 1.9928 0.6501 C.3 1 noname 0.0599 37 O2 -4.4982 1.1870 -4.1720 O.3 1 noname -0.3783 38 O3 -6.7370 0.8458 1.2615 O.3 1 noname -0.3783 39 H1 4.6384 2.2662 5.1492 H 1 noname 0.0653 40 H2 2.9102 2.6226 0.3987 H 1 noname 0.0638 41 H3 2.2737 1.6090 4.6327 H 1 noname 0.0630 42 H4 8.6149 3.9437 0.2851 H 1 noname 0.0574 43 H5 7.2222 3.7463 -0.9742 H 1 noname 0.0574 44 H6 7.3025 2.5452 2.5867 H 1 noname 0.0399 45 H7 8.1776 4.0828 2.3915 H 1 noname 0.0399 46 H8 6.5006 4.0828 2.9879 H 1 noname 0.0399 47 H9 0.1785 2.2939 4.1058 H 1 noname 0.0645 48 H10 7.3792 7.1332 0.7674 H 1 noname 0.1238 49 H11 -2.1308 1.8081 3.4326 H 1 noname 0.0632 50 H12 -1.5201 1.7855 -3.1835 H 1 noname 0.0493 51 H13 -3.2480 -1.5276 -3.3634 H 1 noname 0.0459 52 H14 -3.9735 -0.9703 -1.7119 H 1 noname 0.0459 53 H15 -4.1532 -0.7927 1.9039 H 1 noname 0.0492 54 H16 -4.8465 2.8664 2.2467 H 1 noname 0.0459 55 H17 -4.0581 2.8819 0.5314 H 1 noname 0.0459 56 H18 -3.0623 2.4963 -4.7485 H 1 noname 0.0582 57 H19 -3.0680 0.7877 -5.5516 H 1 noname 0.0582 58 H20 -0.3328 -0.4066 -3.8329 H 1 noname 0.0247 59 H21 -1.5328 -0.5798 -5.1361 H 1 noname 0.0247 60 H22 -0.4123 0.8032 -5.1361 H 1 noname 0.0247 61 H23 -5.1202 -0.7390 -4.2653 H 1 noname 0.0580 62 H24 -5.5388 0.2461 -2.7101 H 1 noname 0.0580 63 H25 -6.4372 -0.8980 2.2608 H 1 noname 0.0582 64 H26 -6.4114 0.7023 3.2622 H 1 noname 0.0582 65 H27 -3.8725 -0.7591 4.2390 H 1 noname 0.0247 66 H28 -3.0771 0.7771 3.8198 H 1 noname 0.0247 67 H29 -4.7533 0.7771 4.4187 H 1 noname 0.0247 68 H30 -6.7149 2.8331 0.8237 H 1 noname 0.0580 69 H31 -5.8326 1.6642 -0.3677 H 1 noname 0.0580 @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 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 3 18 15 18 1 19 16 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 6 40 1 45 7 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 12 46 1 51 16 47 1 52 17 48 1 53 19 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 @SUBSTRUCTURE 1 noname 1