@MOLECULE 91865080 51 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2109 3.3632 -0.2853 O.2 1 noname -0.2956 2 O2 1.7253 5.7412 -2.1862 O.3 1 noname -0.2186 3 O3 0.5740 6.7451 -0.5805 O.2 1 noname -0.2555 4 N1 -1.1549 3.1370 0.7292 N.3 1 noname -0.0721 5 C1 -0.5381 -3.4056 -0.0734 C.3 1 noname -0.0533 6 C2 0.7133 -4.1709 0.3589 C.3 1 noname -0.0533 7 C3 -0.3336 -1.9310 0.1964 C.3 1 noname -0.0533 8 C4 0.4761 -5.6485 0.0480 C.3 1 noname -0.0533 9 C5 -1.6179 -1.2203 -0.2962 C.3 1 noname -0.0528 10 C6 1.7178 -6.4517 0.4592 C.3 1 noname -0.0533 11 C7 -1.4423 0.2402 0.0352 C.3 1 noname -0.0450 12 C8 1.4924 -7.9400 0.1480 C.3 1 noname -0.0535 13 C9 -2.6023 1.1816 -0.2527 C.3 1 noname 0.0214 14 C10 2.7315 -8.7601 0.5550 C.3 1 noname -0.0561 15 C11 -2.2958 2.5911 0.0938 C.2 1 noname 0.0412 16 C12 2.5060 -10.2481 0.2439 C.3 1 noname -0.0654 17 C13 -0.7145 4.4591 0.3572 C.3 1 noname 0.0148 18 C14 -0.3040 2.4717 1.7109 C.3 1 noname -0.0057 19 C15 0.1375 4.4181 -0.9358 C.3 1 noname 0.0467 20 C16 0.7968 5.6918 -1.2251 C.2 1 noname 0.1354 21 H1 -1.3973 -3.7610 0.4921 H 1 noname 0.0266 22 H2 -0.7132 -3.5543 -1.1379 H 1 noname 0.0266 23 H3 0.8915 -4.0382 1.4317 H 1 noname 0.0266 24 H4 1.5872 -3.8077 -0.1908 H 1 noname 0.0266 25 H5 -0.1653 -1.7787 1.2636 H 1 noname 0.0266 26 H6 0.5496 -1.5631 -0.3303 H 1 noname 0.0266 27 H7 -0.4026 -6.0114 0.5989 H 1 noname 0.0266 28 H8 0.2873 -5.7782 -1.0264 H 1 noname 0.0266 29 H9 -2.4832 -1.6036 0.2299 H 1 noname 0.0267 30 H10 -1.7793 -1.3818 -1.3797 H 1 noname 0.0267 31 H11 1.8995 -6.3160 1.5310 H 1 noname 0.0266 32 H12 2.5887 -6.0811 -0.0929 H 1 noname 0.0266 33 H13 -1.3413 0.2180 1.1157 H 1 noname 0.0271 34 H14 -0.5331 0.5762 -0.4688 H 1 noname 0.0271 35 H15 0.6116 -8.2905 0.6961 H 1 noname 0.0266 36 H16 1.2989 -8.0561 -0.9236 H 1 noname 0.0266 37 H17 -3.4840 0.8490 0.2867 H 1 noname 0.0361 38 H18 -2.8451 1.1362 -1.3279 H 1 noname 0.0361 39 H19 2.9214 -8.6327 1.6252 H 1 noname 0.0264 40 H20 3.6076 -8.3986 0.0080 H 1 noname 0.0264 41 H21 3.3867 -10.8176 0.5352 H 1 noname 0.0230 42 H22 1.6410 -10.6192 0.7978 H 1 noname 0.0230 43 H23 2.3297 -10.3843 -0.8252 H 1 noname 0.0230 44 H24 -1.5517 5.1305 0.1451 H 1 noname 0.0441 45 H25 -0.1237 4.9590 1.1449 H 1 noname 0.0441 46 H26 -0.8587 1.9426 2.4927 H 1 noname 0.0399 47 H27 0.3612 1.7742 1.2018 H 1 noname 0.0399 48 H28 0.3658 3.2171 2.1397 H 1 noname 0.0399 49 H29 -0.4941 4.1364 -1.7783 H 1 noname 0.0386 50 H30 0.9237 3.6658 -0.8720 H 1 noname 0.0386 51 H31 2.1467 6.6098 -2.3276 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 20 1 3 2 51 1 4 3 20 2 5 4 15 1 6 4 17 1 7 4 18 1 8 5 6 1 9 5 7 1 10 5 21 1 11 5 22 1 12 6 8 1 13 6 23 1 14 6 24 1 15 7 9 1 16 7 25 1 17 7 26 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 11 1 22 9 29 1 23 9 30 1 24 10 12 1 25 10 31 1 26 10 32 1 27 11 13 1 28 11 33 1 29 11 34 1 30 12 14 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 16 1 37 14 39 1 38 14 40 1 39 16 41 1 40 16 42 1 41 16 43 1 42 17 19 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 47 18 48 1 48 19 20 1 49 19 49 1 50 19 50 1 @SUBSTRUCTURE 1 noname 1