@MOLECULE 87223092 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.8840 -1.2794 -3.1781 O.3 1 noname -0.2189 2 O2 8.4777 -2.5813 -4.3359 O.2 1 noname -0.2559 3 C1 -1.8812 2.8863 -5.5319 C.3 1 noname -0.0533 4 C2 -1.7713 2.4410 -4.0896 C.3 1 noname -0.0530 5 C3 -1.6501 4.4049 -5.6112 C.3 1 noname -0.0533 6 C4 2.6149 -1.1953 -1.8989 C.3 1 noname -0.0530 7 C5 -2.0240 0.9228 -4.0223 C.3 1 noname -0.0498 8 C6 3.7479 -1.7759 -2.7220 C.3 1 noname -0.0533 9 C7 1.2940 -1.8267 -2.3743 C.3 1 noname -0.0498 10 C8 5.0644 -1.1556 -2.2336 C.3 1 noname -0.0528 11 C9 -1.7712 4.8558 -7.0731 C.3 1 noname -0.0535 12 C10 -1.9700 0.5142 -2.5476 C.3 1 noname -0.0350 13 C11 0.1902 -1.3286 -1.4563 C.3 1 noname -0.0350 14 C12 6.2000 -1.7370 -3.0439 C.3 1 noname -0.0439 15 C13 -1.5445 6.3741 -7.1743 C.3 1 noname -0.0561 16 C14 -2.0774 -0.9379 -2.4323 C.2 1 noname -0.0885 17 C15 -1.1138 -1.7440 -1.9507 C.2 1 noname -0.0885 18 C16 7.5593 -1.1907 -2.6057 C.3 1 noname 0.0335 19 C17 -1.6589 6.8579 -8.6228 C.3 1 noname -0.0654 20 C18 8.6437 -1.7415 -3.4147 C.2 1 noname 0.1348 21 H1 -2.8819 2.6367 -5.9065 H 1 noname 0.0266 22 H2 -1.1297 2.3590 -6.1347 H 1 noname 0.0266 23 H3 -2.5114 2.9503 -3.4633 H 1 noname 0.0267 24 H4 -0.7674 2.6734 -3.7043 H 1 noname 0.0267 25 H5 -2.4017 4.9070 -4.9901 H 1 noname 0.0266 26 H6 -0.6499 4.6298 -5.2208 H 1 noname 0.0266 27 H7 2.5880 -0.1012 -2.0298 H 1 noname 0.0267 28 H8 2.7612 -1.4110 -0.8303 H 1 noname 0.0267 29 H9 -3.0201 0.6672 -4.4054 H 1 noname 0.0270 30 H10 -1.2460 0.3871 -4.5883 H 1 noname 0.0270 31 H11 3.5789 -1.5418 -3.7832 H 1 noname 0.0266 32 H12 3.7585 -2.8666 -2.5870 H 1 noname 0.0266 33 H13 1.0965 -1.5520 -3.4262 H 1 noname 0.0270 34 H14 1.3087 -2.9130 -2.2500 H 1 noname 0.0270 35 H15 5.0365 -0.0729 -2.3797 H 1 noname 0.0267 36 H16 5.2142 -1.3991 -1.1793 H 1 noname 0.0267 37 H17 -2.7739 4.5963 -7.4356 H 1 noname 0.0266 38 H18 -1.0202 4.3191 -7.6667 H 1 noname 0.0266 39 H19 -2.7565 0.9678 -1.9145 H 1 noname 0.0309 40 H20 -1.0391 0.9395 -2.1787 H 1 noname 0.0309 41 H21 0.3176 -0.2450 -1.4117 H 1 noname 0.0309 42 H22 0.3973 -1.7814 -0.4867 H 1 noname 0.0309 43 H23 6.0431 -1.5165 -4.0998 H 1 noname 0.0272 44 H24 6.2265 -2.8208 -2.9312 H 1 noname 0.0272 45 H25 -2.2794 6.8930 -6.5588 H 1 noname 0.0264 46 H26 -0.5454 6.6064 -6.8056 H 1 noname 0.0264 47 H27 -2.9399 -1.3681 -2.7389 H 1 noname 0.0572 48 H28 -1.3059 -2.7302 -1.9251 H 1 noname 0.0572 49 H29 7.5586 -0.1040 -2.6905 H 1 noname 0.0372 50 H30 7.7625 -1.3912 -1.5538 H 1 noname 0.0372 51 H31 -1.4937 7.9347 -8.6604 H 1 noname 0.0230 52 H32 -2.6540 6.6295 -9.0047 H 1 noname 0.0230 53 H33 -0.9105 6.3539 -9.2344 H 1 noname 0.0230 54 H34 10.5706 -1.3888 -3.8678 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 54 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 7 1 9 4 23 1 10 4 24 1 11 5 11 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 9 1 16 6 27 1 17 6 28 1 18 7 12 1 19 7 29 1 20 7 30 1 21 8 10 1 22 8 31 1 23 8 32 1 24 9 13 1 25 9 33 1 26 9 34 1 27 10 14 1 28 10 35 1 29 10 36 1 30 11 15 1 31 11 37 1 32 11 38 1 33 12 16 1 34 12 39 1 35 12 40 1 36 13 17 1 37 13 41 1 38 13 42 1 39 14 18 1 40 14 43 1 41 14 44 1 42 15 19 1 43 15 45 1 44 15 46 1 45 16 17 2 46 16 47 1 47 17 48 1 48 18 20 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 @SUBSTRUCTURE 1 noname 1