@MOLECULE 90479095 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.8839 -2.5362 -1.2985 O.2 1 noname -0.2978 2 O2 -2.9813 -5.8457 -3.1318 O.3 1 noname -0.3903 3 O3 -5.3707 -7.3339 -3.1812 O.3 1 noname -0.3935 4 O4 0.2276 4.0517 0.3594 O.2 1 noname -0.3012 5 C1 -2.2974 -4.1826 -0.5293 C.3 1 noname -0.0172 6 C2 -2.8529 -3.0600 0.4151 C.3 1 noname -0.0316 7 C3 -1.7465 -2.1022 1.0510 C.3 1 noname -0.0271 8 C4 -1.0222 -1.3879 -0.1727 C.3 1 noname 0.0299 9 C5 -3.6761 -4.6734 -1.1285 C.3 1 noname -0.0069 10 C6 -4.0599 -3.7054 1.1327 C.3 1 noname -0.0492 11 C7 -0.2117 -0.0258 0.1065 C.3 1 noname -0.0007 12 C8 -1.3567 -3.5519 -1.6122 C.3 1 noname 0.0124 13 C9 -4.6443 -4.6960 0.0793 C.3 1 noname -0.0470 14 C10 -2.3473 -1.0174 1.9991 C.3 1 noname -0.0456 15 C11 -0.3427 -2.5001 -1.0605 C.2 1 noname 0.1360 16 C12 -1.4831 -5.2776 0.2470 C.3 1 noname -0.0586 17 C13 -0.7659 0.7608 1.2546 C.2 1 noname -0.0338 18 C14 -1.3199 0.0750 2.4219 C.3 1 noname -0.0307 19 C15 -3.7998 -5.9598 -1.9770 C.3 1 noname 0.0805 20 C16 -0.2456 0.7945 -1.2592 C.3 1 noname -0.0361 21 C17 1.3043 -0.2248 0.4071 C.3 1 noname -0.0551 22 C18 -0.5131 2.3267 -1.2375 C.3 1 noname 0.0110 23 C19 -0.8348 2.1107 1.2467 C.2 1 noname 0.0228 24 C20 -5.2570 -6.1524 -2.4018 C.3 1 noname 0.0695 25 C21 -0.3191 2.9440 0.1677 C.2 1 noname 0.0936 26 H1 -3.4327 -2.3828 -0.2183 H 1 noname 0.0311 27 H2 -1.0115 -2.6859 1.6256 H 1 noname 0.0313 28 H3 -1.8630 -1.0355 -0.7842 H 1 noname 0.0394 29 H4 -4.0763 -3.9004 -1.7980 H 1 noname 0.0336 30 H5 -4.8001 -2.9382 1.3600 H 1 noname 0.0270 31 H6 -3.7087 -4.2647 1.9998 H 1 noname 0.0270 32 H7 -1.9605 -3.0972 -2.3976 H 1 noname 0.0352 33 H8 -0.8182 -4.3253 -2.1599 H 1 noname 0.0352 34 H9 -5.6284 -4.3506 -0.2374 H 1 noname 0.0270 35 H10 -4.7144 -5.6840 0.5343 H 1 noname 0.0270 36 H11 -3.2018 -0.5446 1.5149 H 1 noname 0.0273 37 H12 -2.7399 -1.5159 2.8853 H 1 noname 0.0273 38 H13 -1.1227 -6.0288 -0.4557 H 1 noname 0.0236 39 H14 -2.1267 -5.7521 0.9878 H 1 noname 0.0236 40 H15 -0.6343 -4.8120 0.7481 H 1 noname 0.0236 41 H16 -1.8082 0.8010 3.0719 H 1 noname 0.0313 42 H17 -0.5114 -0.4644 2.9153 H 1 noname 0.0313 43 H18 -3.4772 -6.8172 -1.3863 H 1 noname 0.0627 44 H19 -0.9353 0.3151 -1.9539 H 1 noname 0.0280 45 H20 0.7504 0.6520 -1.6785 H 1 noname 0.0280 46 H21 1.7703 0.7448 0.5827 H 1 noname 0.0239 47 H22 1.4202 -0.8493 1.2930 H 1 noname 0.0239 48 H23 1.7830 -0.7092 -0.4440 H 1 noname 0.0239 49 H24 -1.5277 2.5234 -1.5839 H 1 noname 0.0350 50 H25 0.0974 2.8546 -1.9701 H 1 noname 0.0350 51 H26 -1.2606 2.5600 2.0194 H 1 noname 0.0659 52 H27 -5.8853 -6.2400 -1.5154 H 1 noname 0.0590 53 H28 -5.5796 -5.2950 -2.9925 H 1 noname 0.0590 54 H29 -3.0598 -6.6612 -3.6697 H 1 noname 0.2105 55 H30 -6.3041 -7.4573 -3.4532 H 1 noname 0.2101 @BOND 1 1 15 2 2 19 2 1 3 2 54 1 4 3 24 1 5 3 55 1 6 4 25 2 7 5 6 1 8 5 9 1 9 5 12 1 10 5 16 1 11 6 7 1 12 6 10 1 13 6 26 1 14 7 8 1 15 7 14 1 16 7 27 1 17 8 11 1 18 8 15 1 19 8 28 1 20 9 13 1 21 9 19 1 22 9 29 1 23 10 13 1 24 10 30 1 25 10 31 1 26 11 17 1 27 11 20 1 28 11 21 1 29 12 15 1 30 12 32 1 31 12 33 1 32 13 34 1 33 13 35 1 34 14 18 1 35 14 36 1 36 14 37 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 18 1 41 17 23 2 42 18 41 1 43 18 42 1 44 19 24 1 45 19 43 1 46 20 22 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 25 1 53 22 49 1 54 22 50 1 55 23 25 1 56 23 51 1 57 24 52 1 58 24 53 1 @SUBSTRUCTURE 1 noname 1