@MOLECULE 92132516 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.4664 3.2312 -1.3597 O.3 1 noname -0.2019 2 O2 0.2213 5.1106 -0.1430 O.2 1 noname -0.2504 3 O3 1.0643 7.6216 -3.1436 O.3 1 noname -0.3950 4 N1 1.2391 -0.2224 0.3947 N.3 1 noname -0.3002 5 C1 -0.2237 -0.1294 0.2055 C.3 1 noname 0.0121 6 C2 1.5389 0.8278 1.3764 C.3 1 noname 0.0121 7 C3 -0.7604 0.0177 1.6409 C.3 1 noname -0.0359 8 C4 0.4441 0.5727 2.4359 C.3 1 noname -0.0359 9 C5 -0.5312 1.0974 -0.7154 C.3 1 noname -0.0103 10 C6 1.4510 2.2160 0.6389 C.3 1 noname -0.0103 11 C7 0.1546 2.4239 -0.2339 C.3 1 noname 0.0703 12 C8 1.5753 -1.5282 0.9599 C.3 1 noname -0.0127 13 C9 0.4816 4.5760 -1.2425 C.2 1 noname 0.1460 14 C10 0.8022 5.4061 -2.4000 C.3 1 noname 0.0932 15 C11 2.2067 5.0628 -2.9005 C.2 1 noname -0.0484 16 C12 0.7525 6.8143 -2.0178 C.3 1 noname 0.0595 17 C13 2.3872 4.5922 -4.1960 C.2 1 noname -0.0530 18 C14 3.3022 5.2214 -2.0598 C.2 1 noname -0.0530 19 C15 3.6631 4.2803 -4.6506 C.2 1 noname -0.0595 20 C16 4.5782 4.9095 -2.5145 C.2 1 noname -0.0595 21 C17 4.7586 4.4389 -3.8099 C.2 1 noname -0.0614 22 H1 -0.5878 -1.0639 -0.2254 H 1 noname 0.0468 23 H2 2.5309 0.7569 1.8224 H 1 noname 0.0468 24 H3 -1.5707 0.7467 1.6530 H 1 noname 0.0283 25 H4 -1.0730 -0.9297 2.0801 H 1 noname 0.0283 26 H5 0.1659 1.5163 2.9054 H 1 noname 0.0283 27 H6 0.7928 -0.1882 3.1341 H 1 noname 0.0283 28 H7 -1.6093 1.2464 -0.7742 H 1 noname 0.0309 29 H8 -0.1214 0.8566 -1.6963 H 1 noname 0.0309 30 H9 1.5302 3.0211 1.3693 H 1 noname 0.0309 31 H10 2.2981 2.2431 -0.0465 H 1 noname 0.0309 32 H11 -0.5686 2.9154 0.4169 H 1 noname 0.0610 33 H12 2.6542 -1.5968 1.0995 H 1 noname 0.0394 34 H13 1.0763 -1.6472 1.9216 H 1 noname 0.0394 35 H14 1.2462 -2.3140 0.2801 H 1 noname 0.0394 36 H15 0.0781 5.2190 -3.1930 H 1 noname 0.0483 37 H16 -0.2480 7.0589 -1.6613 H 1 noname 0.0575 38 H17 1.4766 7.0013 -1.2249 H 1 noname 0.0575 39 H18 1.5833 4.4758 -4.8129 H 1 noname 0.0625 40 H19 3.1698 5.5667 -1.1092 H 1 noname 0.0625 41 H20 1.0310 8.5668 -2.8871 H 1 noname 0.2100 42 H21 3.7955 3.9350 -5.6012 H 1 noname 0.0622 43 H22 5.3821 5.0259 -1.8976 H 1 noname 0.0622 44 H23 5.6949 4.2100 -4.1436 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 16 1 5 3 41 1 6 4 5 1 7 4 6 1 8 4 12 1 9 5 7 1 10 5 9 1 11 5 22 1 12 6 8 1 13 6 10 1 14 6 23 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 11 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 32 1 27 12 33 1 28 12 34 1 29 12 35 1 30 13 14 1 31 14 15 1 32 14 16 1 33 14 36 1 34 15 17 2 35 15 18 1 36 16 37 1 37 16 38 1 38 17 19 1 39 17 39 1 40 18 20 2 41 18 40 1 42 19 21 2 43 19 42 1 44 20 21 1 45 20 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1