@MOLECULE 119025777 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.1699 -4.5986 0.0284 O.3 1 noname -0.1634 2 O2 6.0618 -2.5329 0.1277 O.2 1 noname -0.2506 3 C1 2.6107 1.0430 -0.0592 C.3 1 noname -0.0533 4 C2 1.2239 1.6831 -0.1479 C.3 1 noname -0.0530 5 C3 2.4726 -0.4803 -0.0951 C.3 1 noname -0.0528 6 C4 1.3620 3.2064 -0.1120 C.3 1 noname -0.0498 7 C5 3.8594 -1.1204 -0.0064 C.3 1 noname -0.0439 8 C6 -0.0248 3.8465 -0.2007 C.3 1 noname -0.0350 9 C7 3.7213 -2.6437 -0.0423 C.3 1 noname 0.0340 10 C8 0.1043 5.2703 -0.1672 C.2 1 noname -0.0885 11 C9 -2.2745 5.4397 -0.3352 C.3 1 noname -0.0350 12 C10 -3.1276 5.8600 0.8633 C.3 1 noname -0.0501 13 C11 -0.9798 6.0380 -0.2319 C.2 1 noname -0.0885 14 C12 -4.5129 5.2199 0.7528 C.3 1 noname -0.0559 15 C13 5.0447 -3.2545 0.0423 C.2 1 noname 0.1542 16 C14 -5.3660 5.6402 1.9514 C.3 1 noname -0.0654 17 C15 6.2553 -5.1552 -0.4763 C.2 1 noname -0.0212 18 C16 6.3786 -6.4794 -0.4900 C.2 1 noname -0.0396 19 H1 3.0902 1.3425 0.8728 H 1 noname 0.0266 20 H2 3.2177 1.3728 -0.9024 H 1 noname 0.0266 21 H3 0.6169 1.3533 0.6952 H 1 noname 0.0267 22 H4 0.7445 1.3836 -1.0799 H 1 noname 0.0267 23 H5 1.8656 -0.8101 0.7480 H 1 noname 0.0267 24 H6 1.9932 -0.7798 -1.0271 H 1 noname 0.0267 25 H7 1.8415 3.5059 0.8200 H 1 noname 0.0270 26 H8 1.9690 3.5362 -0.9552 H 1 noname 0.0270 27 H9 4.3389 -0.8209 0.9256 H 1 noname 0.0272 28 H10 4.4664 -0.7906 -0.8496 H 1 noname 0.0272 29 H11 -0.6318 3.5167 0.6424 H 1 noname 0.0309 30 H12 -0.5042 3.5470 -1.1327 H 1 noname 0.0309 31 H13 3.1143 -2.9735 0.8008 H 1 noname 0.0372 32 H14 3.2419 -2.9432 -0.9743 H 1 noname 0.0372 33 H15 1.0006 5.6845 -0.0957 H 1 noname 0.0572 34 H16 -2.7547 5.7695 -1.2565 H 1 noname 0.0309 35 H17 -2.1734 4.3545 -0.3465 H 1 noname 0.0309 36 H18 -3.2287 6.9453 0.8746 H 1 noname 0.0269 37 H19 -2.6474 5.5303 1.7846 H 1 noname 0.0269 38 H20 -0.8904 7.0237 -0.2087 H 1 noname 0.0572 39 H21 -4.9931 5.5496 -0.1684 H 1 noname 0.0264 40 H22 -4.4118 4.1347 0.7416 H 1 noname 0.0264 41 H23 -6.3529 5.1842 1.8727 H 1 noname 0.0230 42 H24 -5.4671 6.7255 1.9626 H 1 noname 0.0230 43 H25 -4.8858 5.3105 2.8726 H 1 noname 0.0230 44 H26 6.9775 -4.5869 -0.8445 H 1 noname 0.0895 45 H27 5.6564 -7.0477 -0.1217 H 1 noname 0.0558 46 H28 7.1926 -6.8968 -0.8685 H 1 noname 0.0558 @BOND 1 1 15 1 2 1 17 1 3 2 15 2 4 3 4 1 5 3 5 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 21 1 10 4 22 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 7 28 1 20 8 10 1 21 8 29 1 22 8 30 1 23 9 15 1 24 9 31 1 25 9 32 1 26 10 13 2 27 10 33 1 28 11 12 1 29 11 13 1 30 11 34 1 31 11 35 1 32 12 14 1 33 12 36 1 34 12 37 1 35 13 38 1 36 14 16 1 37 14 39 1 38 14 40 1 39 16 41 1 40 16 42 1 41 16 43 1 42 17 18 2 43 17 44 1 44 18 45 1 45 18 46 1 @SUBSTRUCTURE 1 noname 1