@MOLECULE 91865041 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5470 3.4657 1.3415 O.2 1 noname -0.2772 2 O2 -0.9873 0.0377 5.4124 O.2 1 noname -0.2462 3 O3 2.8549 9.4949 3.0300 O.2 1 noname -0.2962 4 O4 0.5875 11.4978 0.0354 O.3 1 noname -0.2138 5 O5 2.2402 12.7519 -0.8413 O.2 1 noname -0.2494 6 O6 7.5702 11.5912 2.2807 O.3 1 noname -0.2189 7 O7 6.6639 12.7911 0.6040 O.2 1 noname -0.2559 8 N1 -1.5273 2.1434 1.0600 N.3 1 noname -0.0509 9 N2 -1.7286 1.3389 3.7024 N.3 1 noname 0.0988 10 N3 0.5793 4.1164 0.8614 N.3 1 noname -0.1414 11 N4 -3.9976 2.1389 3.8198 N.2 1 noname -0.1664 12 N5 -3.1210 0.7979 5.5405 N.2 1 noname -0.1251 13 N6 2.9654 9.9341 0.8327 N.3 1 noname -0.0694 14 N7 -5.3195 1.6217 5.6882 N.3 1 noname -0.0944 15 C1 -0.2356 2.0571 1.8070 C.3 1 noname 0.0438 16 C2 -0.4027 1.2551 3.1319 C.3 1 noname 0.0317 17 C3 0.3462 3.4536 2.0838 C.3 1 noname 0.0174 18 C4 -2.7252 2.6411 1.7967 C.2 1 noname 0.0586 19 C5 -2.8090 2.0193 3.1532 C.2 1 noname 0.0694 20 C6 -1.6109 1.7668 -0.2962 C.3 1 noname -0.0049 21 C7 -1.9155 0.7023 4.9032 C.2 1 noname 0.1194 22 C8 1.0862 5.3332 1.1026 C.2 1 noname -0.0172 23 C9 -4.1607 1.5218 5.0227 C.2 1 noname 0.0221 24 C10 1.2990 5.7505 2.4112 C.2 1 noname -0.0536 25 C11 1.3993 6.1780 0.0441 C.2 1 noname -0.0536 26 C12 2.8840 11.3319 0.9985 C.3 1 noname 0.1007 27 C13 2.1378 7.8575 1.6030 C.2 1 noname -0.0447 28 C14 4.1953 11.9275 0.7595 C.3 1 noname -0.0184 29 C15 1.8248 7.0127 2.6614 C.2 1 noname -0.0197 30 C16 1.9251 7.4401 0.2943 C.2 1 noname -0.0197 31 C17 2.6636 9.1196 1.8532 C.2 1 noname 0.0076 32 C18 5.2053 11.3538 1.7554 C.3 1 noname 0.0355 33 C19 1.8741 11.9056 0.0026 C.2 1 noname 0.1440 34 C20 6.5166 11.9495 1.5164 C.2 1 noname 0.1348 35 H1 0.5132 1.5501 1.1866 H 1 noname 0.0499 36 H2 -0.1471 0.2098 2.9585 H 1 noname 0.0458 37 H3 0.3386 1.5550 3.8726 H 1 noname 0.0458 38 H4 -0.3608 4.0300 2.6805 H 1 noname 0.0448 39 H5 1.2852 3.3546 2.6283 H 1 noname 0.0448 40 H6 -1.3286 0.7191 -0.4004 H 1 noname 0.0399 41 H7 -2.6329 1.9045 -0.6492 H 1 noname 0.0399 42 H8 -0.9358 2.3855 -0.8873 H 1 noname 0.0399 43 H9 1.2085 3.6035 0.3303 H 1 noname 0.1281 44 H10 1.0693 5.1306 3.1880 H 1 noname 0.0639 45 H11 1.2432 5.8717 -0.9163 H 1 noname 0.0639 46 H12 2.5615 11.5591 2.0146 H 1 noname 0.0578 47 H13 4.1324 13.0082 0.8877 H 1 noname 0.0293 48 H14 4.5178 11.7004 -0.2566 H 1 noname 0.0293 49 H15 1.9809 7.3189 3.6218 H 1 noname 0.0631 50 H16 2.1548 8.0601 -0.4825 H 1 noname 0.0631 51 H17 3.2399 9.5620 -0.0200 H 1 noname 0.1322 52 H18 4.8828 11.5810 2.7715 H 1 noname 0.0373 53 H19 5.2682 10.2732 1.6272 H 1 noname 0.0373 54 H20 -5.2592 1.1242 6.5188 H 1 noname 0.1273 55 H21 -6.0365 1.2586 5.1452 H 1 noname 0.1273 56 H22 0.0567 11.4845 -0.7883 H 1 noname 0.2213 57 H23 8.2918 12.2318 2.4517 H 1 noname 0.2213 @BOND 1 1 18 2 2 2 21 2 3 3 31 2 4 4 33 1 5 4 56 1 6 5 33 2 7 6 34 1 8 6 57 1 9 7 34 2 10 8 15 1 11 8 18 1 12 8 20 1 13 9 16 1 14 9 19 1 15 9 21 1 16 10 17 1 17 10 22 1 18 10 43 1 19 11 19 2 20 11 23 1 21 12 21 1 22 12 23 2 23 26 13 1 24 13 31 1 25 13 51 1 26 14 23 1 27 14 54 1 28 14 55 1 29 15 16 1 30 15 17 1 31 15 35 1 32 16 36 1 33 16 37 1 34 17 38 1 35 17 39 1 36 18 19 1 37 20 40 1 38 20 41 1 39 20 42 1 40 22 24 2 41 22 25 1 42 24 29 1 43 24 44 1 44 25 30 2 45 25 45 1 46 26 28 1 47 26 33 1 48 26 46 1 49 27 29 2 50 27 30 1 51 27 31 1 52 28 32 1 53 28 47 1 54 28 48 1 55 29 49 1 56 30 50 1 57 32 34 1 58 32 52 1 59 32 53 1 @SUBSTRUCTURE 1 noname 1