@MOLECULE 101220328 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.5373 2.0763 1.6988 O.3 1 noname -0.3659 2 O2 1.5364 -0.0342 -0.5516 O.3 1 noname -0.3642 3 O3 -0.1021 -0.8565 1.3492 O.3 1 noname -0.3901 4 O4 -0.1969 4.4526 -1.4664 O.3 1 noname -0.3919 5 C1 1.0277 2.3956 0.9903 C.3 1 noname 0.0147 6 C2 2.3829 1.6898 0.9262 C.3 1 noname 0.1264 7 C3 0.3409 2.2951 -0.4675 C.3 1 noname 0.0321 8 C4 2.0455 0.2086 0.7712 C.3 1 noname 0.1160 9 C5 0.4086 1.4321 2.0512 C.3 1 noname -0.0152 10 C6 3.6218 2.2788 0.2697 C.3 1 noname 0.0800 11 C7 0.9358 -0.0001 1.8131 C.3 1 noname 0.0839 12 C8 0.5329 0.8327 -1.1443 C.3 1 noname 0.0850 13 C9 0.8034 3.4458 -1.4198 C.3 1 noname 0.0666 14 C10 1.0442 3.7740 1.7427 C.3 1 noname -0.0559 15 C11 -1.1661 2.6938 -0.3951 C.3 1 noname -0.0537 16 C12 1.3002 3.1413 -2.8623 C.3 1 noname -0.0053 17 C13 1.0812 0.7352 -2.4770 C.2 1 noname -0.0618 18 C14 1.4401 1.7580 -3.2481 C.2 1 noname -0.0665 19 C15 1.9967 1.4699 -4.5335 C.3 1 noname -0.0437 20 H1 2.8946 -0.4448 0.9414 H 1 noname 0.0662 21 H2 -0.6775 1.4396 1.9588 H 1 noname 0.0301 22 H3 0.7524 1.7542 3.0342 H 1 noname 0.0301 23 H4 4.2120 1.4783 -0.1764 H 1 noname 0.0598 24 H5 3.5656 3.3080 -0.0849 H 1 noname 0.0598 25 H6 1.3496 -0.4352 2.7262 H 1 noname 0.0628 26 H7 -0.4415 0.3097 -1.1732 H 1 noname 0.0655 27 H8 1.6906 3.8416 -0.9255 H 1 noname 0.0610 28 H9 0.0417 4.2020 1.7390 H 1 noname 0.0237 29 H10 1.3708 3.6225 2.7715 H 1 noname 0.0237 30 H11 1.7315 4.4543 1.2397 H 1 noname 0.0237 31 H12 -1.6097 2.6192 -1.3879 H 1 noname 0.0238 32 H13 -1.6872 2.0222 0.2871 H 1 noname 0.0238 33 H14 -1.2538 3.7185 -0.0340 H 1 noname 0.0238 34 H15 0.6641 3.6567 -3.5820 H 1 noname 0.0339 35 H16 2.2525 3.6426 -3.0353 H 1 noname 0.0339 36 H17 1.2006 -0.1741 -2.8499 H 1 noname 0.0602 37 H18 0.2726 -1.7353 1.1308 H 1 noname 0.2105 38 H19 0.0930 5.1738 -2.0632 H 1 noname 0.2104 39 H20 1.3733 1.9170 -5.3079 H 1 noname 0.0276 40 H21 2.0374 0.3903 -4.6782 H 1 noname 0.0276 41 H22 3.0036 1.8829 -4.5943 H 1 noname 0.0276 @BOND 1 6 1 1 2 1 10 1 3 2 8 1 4 2 12 1 5 11 3 1 6 3 37 1 7 13 4 1 8 4 38 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 14 1 13 6 8 1 14 6 10 1 15 7 12 1 16 7 13 1 17 7 15 1 18 8 11 1 19 8 20 1 20 9 11 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 17 1 27 12 26 1 28 13 16 1 29 13 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 18 1 37 16 34 1 38 16 35 1 39 17 18 2 40 17 36 1 41 18 19 1 42 19 39 1 43 19 40 1 44 19 41 1 @SUBSTRUCTURE 1 noname 1