@MOLECULE 178273 77 83 1 SMALL USER_CHARGES @ATOM 1 F1 -2.0439 7.4916 -1.3352 F 1 noname -0.1579 2 C1 -1.7266 6.6231 -2.2503 C.2 1 noname 0.0542 3 C2 -0.9565 7.0178 -3.3847 C.2 1 noname 0.0417 4 C3 -2.1470 5.2556 -2.1313 C.2 1 noname 0.0296 5 N1 -0.6841 8.3759 -3.4441 N.3 1 noname -0.1114 6 C4 -0.5082 6.0609 -4.3860 C.2 1 noname -0.0111 7 C5 -1.7880 4.3214 -3.1815 C.2 1 noname -0.0137 8 C6 -0.6723 9.0042 -4.7097 C.2 1 noname 0.1219 9 C7 -0.9200 4.7228 -4.2508 C.2 1 noname -0.0241 10 C8 -2.2790 2.9759 -3.1944 C.2 1 noname 0.0741 11 O1 -1.1741 8.3554 -5.6529 O.2 1 noname -0.2541 12 N2 -0.1619 10.2739 -5.0316 N.3 1 noname -0.1234 13 N3 -2.4039 2.4017 -1.9728 N.2 1 noname -0.2340 14 C9 -2.6283 2.2007 -4.3666 C.2 1 noname 0.0435 15 C10 -0.1412 10.7268 -6.3315 C.2 1 noname -0.0087 16 C11 -2.7790 1.1220 -1.7686 C.2 1 noname 0.1045 17 C12 -2.6619 2.7549 -5.7497 C.2 1 noname 0.0385 18 C13 -2.9607 0.8344 -4.1382 C.2 1 noname 0.1079 19 C14 0.2928 12.0865 -6.3761 C.2 1 noname -0.0213 20 C15 -0.5081 9.9718 -7.5221 C.2 1 noname -0.0213 21 N4 -3.0065 0.3647 -2.8712 N.2 1 noname -0.2053 22 N5 -3.0575 0.6798 -0.4905 N.3 1 noname -0.0484 23 O2 -1.6820 3.3018 -6.3002 O.2 1 noname -0.2883 24 N6 -3.9717 2.5892 -6.3973 N.3 1 noname -0.0608 25 O3 -3.2085 -0.0905 -5.1308 O.3 1 noname -0.2253 26 C16 0.3562 12.7216 -7.6468 C.2 1 noname 0.0020 27 C17 -0.4220 10.6657 -8.7603 C.2 1 noname 0.0020 28 C18 -3.6384 1.5961 0.4739 C.3 1 noname 0.0598 29 C19 -3.2148 -0.7165 -0.1716 C.3 1 noname 0.0332 30 C20 -4.1262 1.2721 -7.0526 C.3 1 noname 0.0353 31 C21 -4.9741 3.5808 -6.3939 C.3 1 noname 0.0034 32 C22 -4.3196 0.1280 -6.0317 C.3 1 noname 0.0843 33 N7 -0.0027 11.9833 -8.7608 N.2 1 noname -0.2739 34 C23 0.7870 14.1110 -7.7724 C.3 1 noname 0.0323 35 C24 -0.7708 9.9978 -10.0108 C.3 1 noname 0.0323 36 C25 -3.6302 1.3191 2.0290 C.3 1 noname 0.0789 37 C26 -4.9317 0.7910 0.6594 C.3 1 noname -0.0038 38 C27 -2.4918 2.0838 1.4291 C.3 1 noname -0.0032 39 C28 -4.2114 -0.5117 0.9826 C.3 1 noname 0.0731 40 C29 -5.8724 3.3937 -5.1696 C.3 1 noname -0.0519 41 C30 -4.6363 -1.1710 -6.7754 C.3 1 noname -0.0342 42 C31 -5.4924 0.5559 -5.1470 C.3 1 noname -0.0342 43 O4 -3.5221 -0.1102 2.1599 O.3 1 noname -0.3714 44 H1 -2.7247 4.9344 -1.2646 H 1 noname 0.0660 45 H2 -0.5005 8.8901 -2.5944 H 1 noname 0.1386 46 H3 0.1273 6.3425 -5.2257 H 1 noname 0.0640 47 H4 -0.5648 3.9932 -4.9785 H 1 noname 0.0630 48 H5 0.2003 10.8783 -4.3080 H 1 noname 0.1385 49 H6 0.5672 12.6231 -5.4679 H 1 noname 0.0658 50 H7 -0.8332 8.9319 -7.4879 H 1 noname 0.0658 51 H8 -3.7034 -1.2131 -1.0099 H 1 noname 0.0463 52 H9 -2.2669 -1.0964 0.2096 H 1 noname 0.0463 53 H10 -5.0484 1.3432 -7.6294 H 1 noname 0.0465 54 H11 -3.1789 1.0892 -7.5598 H 1 noname 0.0465 55 H12 -4.4438 4.5268 -6.2849 H 1 noname 0.0433 56 H13 -5.5712 3.3904 -7.2857 H 1 noname 0.0433 57 H14 0.9204 14.5411 -6.7798 H 1 noname 0.0295 58 H15 1.7311 14.1510 -8.3156 H 1 noname 0.0295 59 H16 0.0310 14.6781 -8.3156 H 1 noname 0.0295 60 H17 -0.7313 8.9177 -9.8691 H 1 noname 0.0295 61 H18 -1.7780 10.2884 -10.3094 H 1 noname 0.0295 62 H19 -0.0634 10.2884 -10.7875 H 1 noname 0.0295 63 H20 -4.1916 1.4948 2.9466 H 1 noname 0.0623 64 H21 -5.4672 1.1448 1.5404 H 1 noname 0.0313 65 H22 -5.4521 0.6981 -0.2938 H 1 noname 0.0313 66 H23 -1.5527 1.5354 1.3564 H 1 noname 0.0314 67 H24 -2.4839 3.1513 1.6492 H 1 noname 0.0314 68 H25 -4.7932 -1.4155 1.1633 H 1 noname 0.0617 69 H26 -6.0114 2.3293 -4.9801 H 1 noname 0.0243 70 H27 -5.4053 3.8593 -4.3017 H 1 noname 0.0243 71 H28 -6.8404 3.8593 -5.3546 H 1 noname 0.0243 72 H29 -4.8298 -1.9648 -6.0539 H 1 noname 0.0260 73 H30 -5.5170 -1.0261 -7.4010 H 1 noname 0.0260 74 H31 -3.7877 -1.4476 -7.4010 H 1 noname 0.0260 75 H32 -5.2127 0.4538 -4.0985 H 1 noname 0.0260 76 H33 -5.7449 1.5954 -5.3562 H 1 noname 0.0260 77 H34 -6.3550 -0.0768 -5.3562 H 1 noname 0.0260 @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 26 34 1 36 27 35 1 37 27 33 1 38 28 36 1 39 28 37 1 40 28 38 1 41 29 39 1 42 30 32 1 43 31 40 1 44 32 41 1 45 32 42 1 46 36 43 1 47 36 38 1 48 37 39 1 49 39 43 1 50 4 44 1 51 5 45 1 52 6 46 1 53 9 47 1 54 12 48 1 55 19 49 1 56 20 50 1 57 29 51 1 58 29 52 1 59 30 53 1 60 30 54 1 61 31 55 1 62 31 56 1 63 34 57 1 64 34 58 1 65 34 59 1 66 35 60 1 67 35 61 1 68 35 62 1 69 36 63 1 70 37 64 1 71 37 65 1 72 38 66 1 73 38 67 1 74 39 68 1 75 40 69 1 76 40 70 1 77 40 71 1 78 41 72 1 79 41 73 1 80 41 74 1 81 42 75 1 82 42 76 1 83 42 77 1 @SUBSTRUCTURE 1 noname 1