@MOLECULE 91810634 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.3134 -1.8152 2.9867 O.3 1 noname -0.2046 2 O2 4.0230 0.5697 0.8900 O.3 1 noname -0.3920 3 O3 1.6703 -0.7238 -1.3161 O.3 1 noname -0.2173 4 O4 3.4704 -2.0758 -1.2520 O.2 1 noname -0.2539 5 O5 2.9827 -3.4110 3.6379 O.2 1 noname -0.2539 6 C1 2.7939 0.0537 1.3794 C.3 1 noname 0.0687 7 C2 2.6170 -1.3871 0.8959 C.3 1 noname 0.0709 8 C3 2.8023 0.0809 2.9091 C.3 1 noname 0.0009 9 C4 1.4780 -0.4750 3.4364 C.3 1 noname 0.0703 10 C5 3.7199 -2.2055 1.3911 C.3 1 noname -0.0385 11 C6 1.5136 -0.5130 4.9676 C.3 1 noname -0.0166 12 C7 3.5430 -3.6463 0.9076 C.3 1 noname -0.0524 13 C8 1.7484 -1.9869 5.2745 C.3 1 noname 0.0361 14 C9 4.6989 -4.5039 1.4265 C.3 1 noname -0.0533 15 C10 2.6085 -1.4143 -0.6339 C.2 1 noname 0.1377 16 C11 2.1342 -2.5315 3.9005 C.2 1 noname 0.1409 17 C12 4.5220 -5.9447 0.9430 C.3 1 noname -0.0535 18 C13 5.6779 -6.8024 1.4620 C.3 1 noname -0.0561 19 C14 5.5010 -8.2431 0.9785 C.3 1 noname -0.0654 20 H1 1.9704 0.6647 1.0097 H 1 noname 0.0609 21 H2 1.6735 -1.7831 1.2715 H 1 noname 0.0436 22 H3 2.9283 1.1073 3.2536 H 1 noname 0.0320 23 H4 3.6258 -0.5301 3.2788 H 1 noname 0.0320 24 H5 0.6925 0.1813 3.0618 H 1 noname 0.0610 25 H6 3.7260 -2.1861 2.4809 H 1 noname 0.0275 26 H7 4.6634 -1.8094 1.0154 H 1 noname 0.0275 27 H8 0.5433 -0.2100 5.3612 H 1 noname 0.0298 28 H9 2.3124 0.1360 5.3266 H 1 noname 0.0298 29 H10 2.5996 -4.0423 1.2832 H 1 noname 0.0267 30 H11 3.5370 -3.6656 -0.1822 H 1 noname 0.0267 31 H12 0.8131 -2.4444 5.5971 H 1 noname 0.0373 32 H13 2.4854 -2.1940 6.0504 H 1 noname 0.0373 33 H14 4.7049 -4.4846 2.5163 H 1 noname 0.0266 34 H15 5.6424 -4.1079 1.0509 H 1 noname 0.0266 35 H16 3.5785 -6.3408 1.3187 H 1 noname 0.0266 36 H17 4.5160 -5.9641 -0.1468 H 1 noname 0.0266 37 H18 4.1363 1.4925 1.1997 H 1 noname 0.2104 38 H19 5.6839 -6.7830 2.5518 H 1 noname 0.0264 39 H20 6.6213 -6.4063 1.0863 H 1 noname 0.0264 40 H21 1.8749 -0.3662 -2.2053 H 1 noname 0.2213 41 H22 6.3244 -8.8541 1.3482 H 1 noname 0.0230 42 H23 4.5575 -8.6392 1.3541 H 1 noname 0.0230 43 H24 5.4949 -8.2625 -0.1113 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 16 1 3 6 2 1 4 2 37 1 5 3 15 1 6 3 40 1 7 4 15 2 8 5 16 2 9 6 7 1 10 6 8 1 11 6 20 1 12 7 10 1 13 7 15 1 14 7 21 1 15 9 8 1 16 8 22 1 17 8 23 1 18 9 11 1 19 9 24 1 20 10 12 1 21 10 25 1 22 10 26 1 23 11 13 1 24 11 27 1 25 11 28 1 26 12 14 1 27 12 29 1 28 12 30 1 29 13 16 1 30 13 31 1 31 13 32 1 32 14 17 1 33 14 33 1 34 14 34 1 35 17 18 1 36 17 35 1 37 17 36 1 38 18 19 1 39 18 38 1 40 18 39 1 41 19 41 1 42 19 42 1 43 19 43 1 @SUBSTRUCTURE 1 noname 1