@MOLECULE 91810639 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.9845 -8.0092 4.5371 O.3 1 noname -0.3662 2 O2 2.9159 -2.5822 2.1064 O.3 1 noname -0.2052 3 O3 2.0954 -0.5311 1.8671 O.2 1 noname -0.2551 4 O4 7.8683 -8.6994 0.1747 O.2 1 noname -0.3056 5 C1 4.0377 -4.2676 0.7171 C.3 1 noname 0.0013 6 C2 3.9308 -5.7693 0.2805 C.3 1 noname -0.0141 7 C3 3.4060 -4.6402 -0.6524 C.3 1 noname -0.0378 8 C4 3.1343 -3.9990 1.9834 C.3 1 noname 0.0733 9 C5 2.6332 -6.9198 3.6652 C.3 1 noname 0.0922 10 C6 3.7148 -4.5495 3.3465 C.3 1 noname -0.0227 11 C7 5.4058 -3.5003 0.6079 C.3 1 noname -0.0566 12 C8 3.9674 -7.6699 3.5295 C.3 1 noname 0.0875 13 C9 2.7635 -5.4683 4.2016 C.3 1 noname -0.0191 14 C10 5.1159 -6.5317 -0.1373 C.2 1 noname -0.0414 15 C11 4.0819 -8.5359 2.2439 C.3 1 noname -0.0197 16 C12 1.3623 -7.2387 2.8097 C.3 1 noname -0.0332 17 C13 5.7497 -7.6397 0.3778 C.2 1 noname 0.0187 18 C14 5.4655 -8.4581 1.5736 C.3 1 noname -0.0224 19 C15 2.0218 -1.7293 1.5239 C.2 1 noname 0.1394 20 C16 6.8746 -8.0939 -0.3278 C.2 1 noname 0.0896 21 C17 0.9825 -2.1033 0.5622 C.3 1 noname 0.0220 22 H1 3.0337 -6.3511 0.4864 H 1 noname 0.0353 23 H2 3.9790 -4.4780 -1.5743 H 1 noname 0.0279 24 H3 2.3154 -4.5982 -0.7438 H 1 noname 0.0279 25 H4 2.1564 -4.4588 1.8561 H 1 noname 0.0615 26 H5 4.6486 -5.0739 3.1240 H 1 noname 0.0294 27 H6 4.0036 -3.7208 4.0090 H 1 noname 0.0294 28 H7 4.8573 -7.1539 3.9491 H 1 noname 0.0633 29 H8 5.3050 -2.4946 1.0311 H 1 noname 0.0237 30 H9 5.7318 -3.3726 -0.4300 H 1 noname 0.0237 31 H10 6.1924 -4.0337 1.1527 H 1 noname 0.0237 32 H11 1.7678 -5.0171 4.2750 H 1 noname 0.0298 33 H12 3.1317 -5.5062 5.2283 H 1 noname 0.0298 34 H13 5.5142 -6.1500 -0.9557 H 1 noname 0.0583 35 H14 3.4086 -8.1240 1.5263 H 1 noname 0.0297 36 H15 3.7357 -9.5755 2.4325 H 1 noname 0.0297 37 H16 1.2601 -6.5025 2.0172 H 1 noname 0.0260 38 H17 1.3034 -8.2256 2.3293 H 1 noname 0.0260 39 H18 0.4924 -7.1035 3.4524 H 1 noname 0.0260 40 H19 5.8545 -9.4655 1.4252 H 1 noname 0.0318 41 H20 6.1685 -8.1210 2.3353 H 1 noname 0.0318 42 H21 6.9496 -7.9509 -1.3279 H 1 noname 0.1094 43 H22 1.4458 -2.5467 -0.3192 H 1 noname 0.0336 44 H23 0.3069 -2.8259 1.0199 H 1 noname 0.0336 45 H24 0.4214 -1.2157 0.2700 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 12 1 3 8 2 1 4 2 19 1 5 3 19 2 6 4 20 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 11 1 11 6 7 1 12 6 14 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 25 1 18 9 12 1 19 9 13 1 20 9 16 1 21 10 13 1 22 10 26 1 23 10 27 1 24 11 29 1 25 11 30 1 26 11 31 1 27 12 15 1 28 12 28 1 29 13 32 1 30 13 33 1 31 14 17 2 32 14 34 1 33 15 18 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 18 1 40 17 20 1 41 18 40 1 42 18 41 1 43 19 21 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1