@MOLECULE 71750299 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 5.8313 2.6433 4.3216 O.3 1 noname -0.2019 2 O2 -3.0339 -1.3997 -1.3969 O.2 1 noname -0.3011 3 O3 7.0709 4.3729 5.4704 O.2 1 noname -0.2536 4 C1 2.5793 0.8978 0.7080 C.3 1 noname -0.0306 5 C2 2.2333 1.4932 -0.6806 C.3 1 noname -0.0308 6 C3 3.5658 1.9231 1.4020 C.3 1 noname -0.0271 7 C4 3.9825 1.5780 2.8767 C.3 1 noname 0.0007 8 C5 1.2330 0.7947 1.5137 C.3 1 noname -0.0288 9 C6 0.9592 1.0884 -1.4366 C.3 1 noname -0.0159 10 C7 2.3242 0.5542 -1.8944 C.3 1 noname -0.0427 11 C8 0.1306 -0.0945 0.7555 C.3 1 noname -0.0073 12 C9 4.9340 2.8212 3.1980 C.3 1 noname 0.0844 13 C10 4.8550 2.4757 0.6999 C.3 1 noname -0.0377 14 C11 2.6677 1.3708 3.7110 C.3 1 noname -0.0445 15 C12 1.5793 0.4604 3.0175 C.3 1 noname -0.0487 16 C13 -0.0020 0.2913 -0.6952 C.2 1 noname -0.0318 17 C14 5.7388 2.9807 1.8672 C.3 1 noname -0.0198 18 C15 4.7508 0.2105 3.0334 C.3 1 noname -0.0566 19 C16 -1.2858 0.0174 1.4756 C.3 1 noname -0.0366 20 C17 4.2767 4.2068 3.4598 C.3 1 noname -0.0133 21 C18 0.5085 -1.6032 0.7470 C.3 1 noname -0.0556 22 C19 5.6487 1.4817 -0.1701 C.3 1 noname -0.0621 23 C20 -1.1499 0.1091 -1.4008 C.2 1 noname 0.0238 24 C21 -2.5775 0.0829 0.5709 C.3 1 noname 0.0110 25 C22 4.6496 4.5493 4.8926 C.3 1 noname 0.0364 26 C23 -2.3353 -0.5244 -0.8417 C.2 1 noname 0.0938 27 C24 6.0246 3.9092 4.9677 C.2 1 noname 0.1420 28 H1 3.0679 -0.0916 0.6329 H 1 noname 0.0312 29 H2 2.3897 2.5644 -0.8262 H 1 noname 0.0312 30 H3 2.9372 2.8293 1.4704 H 1 noname 0.0315 31 H4 0.8275 1.8175 1.5116 H 1 noname 0.0314 32 H5 0.5761 1.9478 -2.0077 H 1 noname 0.0352 33 H6 2.4462 -0.4730 -1.5508 H 1 noname 0.0276 34 H7 2.7138 1.0183 -2.8005 H 1 noname 0.0276 35 H8 4.6108 3.3361 0.0652 H 1 noname 0.0304 36 H9 2.2317 2.3411 3.9489 H 1 noname 0.0273 37 H10 2.9210 0.9516 4.6848 H 1 noname 0.0273 38 H11 0.6655 0.4699 3.6115 H 1 noname 0.0270 39 H12 1.9793 -0.5535 3.0012 H 1 noname 0.0270 40 H13 5.9796 4.0324 1.7121 H 1 noname 0.0299 41 H14 6.6204 2.3424 1.9256 H 1 noname 0.0299 42 H15 5.0000 0.0519 4.0826 H 1 noname 0.0237 43 H16 4.1173 -0.6044 2.6832 H 1 noname 0.0237 44 H17 5.6665 0.2385 2.4427 H 1 noname 0.0237 45 H18 -1.3901 -0.7905 2.1998 H 1 noname 0.0280 46 H19 -1.2969 0.9478 2.0433 H 1 noname 0.0280 47 H20 3.1936 4.1165 3.3779 H 1 noname 0.0301 48 H21 4.7166 4.9447 2.7888 H 1 noname 0.0301 49 H22 -0.2635 -2.1682 0.2246 H 1 noname 0.0239 50 H23 0.5908 -1.9630 1.7726 H 1 noname 0.0239 51 H24 1.4631 -1.7358 0.2378 H 1 noname 0.0239 52 H25 6.5152 1.9853 -0.5986 H 1 noname 0.0233 53 H26 5.0106 1.1108 -0.9722 H 1 noname 0.0233 54 H27 5.9818 0.6458 0.4452 H 1 noname 0.0233 55 H28 -1.1810 0.4221 -2.3395 H 1 noname 0.0659 56 H29 -3.3918 -0.4507 1.0610 H 1 noname 0.0350 57 H30 -2.7723 1.1461 0.4302 H 1 noname 0.0350 58 H31 3.9727 4.0373 5.5765 H 1 noname 0.0373 59 H32 4.6368 5.6083 5.1505 H 1 noname 0.0373 @BOND 1 12 1 1 2 1 27 1 3 2 26 2 4 3 27 2 5 4 5 1 6 4 6 1 7 4 8 1 8 4 28 1 9 5 9 1 10 5 10 1 11 5 29 1 12 6 7 1 13 6 13 1 14 6 30 1 15 7 12 1 16 7 14 1 17 7 18 1 18 8 11 1 19 8 15 1 20 8 31 1 21 9 10 1 22 9 16 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 16 1 27 11 19 1 28 11 21 1 29 12 17 1 30 12 20 1 31 13 17 1 32 13 22 1 33 13 35 1 34 14 15 1 35 14 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 16 23 2 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 18 44 1 45 19 24 1 46 19 45 1 47 19 46 1 48 20 25 1 49 20 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 22 54 1 57 23 26 1 58 23 55 1 59 24 26 1 60 24 56 1 61 24 57 1 62 25 27 1 63 25 58 1 64 25 59 1 @SUBSTRUCTURE 1 noname 1