@MOLECULE 87514783 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 9.5312 -0.9596 -4.0301 O.3 1 noname -0.2189 2 O2 8.2590 -2.7271 -4.5219 O.2 1 noname -0.2559 3 C1 3.7649 -2.2332 -2.1724 C.3 1 noname -0.0533 4 C2 2.6806 -1.6036 -1.3049 C.3 1 noname -0.0530 5 C3 4.9652 -1.2823 -2.2091 C.3 1 noname -0.0528 6 C4 1.4849 -2.5752 -1.2449 C.3 1 noname -0.0498 7 C5 6.0571 -1.9165 -3.0739 C.3 1 noname -0.0439 8 C6 0.4375 -1.9637 -0.3000 C.3 1 noname -0.0350 9 C7 7.2870 -0.9950 -3.1534 C.3 1 noname 0.0335 10 C8 -0.7908 -2.7656 -0.3186 C.2 1 noname -0.0870 11 C9 -0.5609 1.5419 -3.8456 C.3 1 noname -0.0498 12 C10 0.7829 2.2140 -3.4597 C.3 1 noname -0.0532 13 C11 -0.4774 0.0530 -3.4636 C.3 1 noname -0.0350 14 C12 -2.0089 -2.3727 -0.7491 C.2 1 noname -0.0859 15 C13 0.7543 3.6873 -3.9050 C.3 1 noname -0.0561 16 C14 -2.3287 -1.0254 -1.2533 C.3 1 noname -0.0169 17 C15 8.3558 -1.6086 -3.9635 C.2 1 noname 0.1348 18 C16 -1.7779 -0.5990 -3.6607 C.2 1 noname -0.0870 19 C17 -2.5908 -1.0967 -2.7030 C.2 1 noname -0.0859 20 C18 2.0736 4.4020 -3.5774 C.3 1 noname -0.0654 21 H1 3.3762 -2.3937 -3.1853 H 1 noname 0.0266 22 H2 4.0554 -3.1967 -1.7400 H 1 noname 0.0266 23 H3 2.3782 -0.6380 -1.7363 H 1 noname 0.0267 24 H4 3.0527 -1.4280 -0.2883 H 1 noname 0.0267 25 H5 4.6686 -0.3192 -2.6415 H 1 noname 0.0267 26 H6 5.3468 -1.1224 -1.1933 H 1 noname 0.0267 27 H7 1.0643 -2.7039 -2.2606 H 1 noname 0.0270 28 H8 1.7839 -3.5526 -0.8378 H 1 noname 0.0270 29 H9 5.6662 -2.0857 -4.0831 H 1 noname 0.0272 30 H10 6.3434 -2.8823 -2.6390 H 1 noname 0.0272 31 H11 0.3629 -0.9441 -0.6598 H 1 noname 0.0309 32 H12 0.7853 -1.8427 0.7361 H 1 noname 0.0309 33 H13 7.0023 -0.0227 -3.5720 H 1 noname 0.0372 34 H14 7.6719 -0.8274 -2.1383 H 1 noname 0.0372 35 H15 -0.7138 -3.7097 0.0302 H 1 noname 0.0572 36 H16 -1.3918 2.0253 -3.2958 H 1 noname 0.0270 37 H17 -0.7495 1.5995 -4.9275 H 1 noname 0.0270 38 H18 0.9263 2.1410 -2.3685 H 1 noname 0.0266 39 H19 1.5888 1.6546 -3.9558 H 1 noname 0.0266 40 H20 -0.1192 0.1149 -2.4435 H 1 noname 0.0309 41 H21 0.3086 -0.5065 -3.9965 H 1 noname 0.0309 42 H22 -2.7638 -3.0508 -0.7227 H 1 noname 0.0575 43 H23 -0.0720 4.1946 -3.3971 H 1 noname 0.0264 44 H24 0.5788 3.7194 -4.9831 H 1 noname 0.0264 45 H25 -3.1457 -0.5512 -0.6946 H 1 noname 0.0353 46 H26 -1.5677 -0.3056 -1.0131 H 1 noname 0.0353 47 H27 -2.1034 -0.6673 -4.6136 H 1 noname 0.0572 48 H28 -3.4528 -1.5446 -2.9970 H 1 noname 0.0575 49 H29 2.0161 5.4397 -3.9062 H 1 noname 0.0230 50 H30 2.2463 4.3709 -2.5016 H 1 noname 0.0230 51 H31 2.8948 3.9028 -4.0918 H 1 noname 0.0230 52 H32 10.3054 -1.4437 -4.3780 H 1 noname 0.2213 @BOND 1 1 17 1 2 1 52 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 31 1 22 8 32 1 23 9 17 1 24 9 33 1 25 9 34 1 26 10 14 2 27 10 35 1 28 11 12 1 29 11 13 1 30 11 36 1 31 11 37 1 32 12 15 1 33 12 38 1 34 12 39 1 35 13 18 1 36 13 40 1 37 13 41 1 38 14 16 1 39 14 42 1 40 15 20 1 41 15 43 1 42 15 44 1 43 16 19 1 44 16 45 1 45 16 46 1 46 18 19 2 47 18 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1 @SUBSTRUCTURE 1 noname 1