@MOLECULE FDBD01594 66 66 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1720 3.2140 -1.1462 O.3 1 UNK -0.3908 2 O1 -0.1977 4.4705 0.0358 O.2 1 UNK -0.2970 3 O2 5.0511 -1.8342 -0.6790 O.3 1 UNK -0.3872 4 O3 -6.0329 -0.1211 -1.3917 O.3 1 UNK -0.4649 5 O4 -4.9370 -1.8746 -0.3610 O.2 1 UNK -0.2456 6 C 2.2807 1.9708 -0.2842 C.3 1 UNK 0.0131 7 C1 0.7766 2.2551 -0.1533 C.3 1 UNK 0.0262 8 C2 2.7706 3.0351 -1.2752 C.3 1 UNK 0.0688 9 C3 2.0290 4.3066 -0.8691 C.3 1 UNK 0.0327 10 C4 0.1845 1.7744 1.1600 C.3 1 UNK -0.0429 11 C5 0.7506 3.7644 -0.2839 C.2 1 UNK 0.1395 12 C6 3.1801 -2.8093 0.5743 C.3 1 UNK -0.0053 13 C7 2.5648 0.5756 -0.7405 C.2 1 UNK -0.0793 14 C8 3.6443 -1.7169 -0.4474 C.3 1 UNK 0.0785 15 C9 -1.3427 1.6622 1.1411 C.3 1 UNK -0.0521 16 C10 3.3075 -0.2985 -0.0435 C.2 1 UNK -0.0590 17 C11 1.6330 -2.8412 0.7647 C.3 1 UNK -0.0452 18 C12 -1.9319 1.2089 2.4813 C.3 1 UNK -0.0496 19 C13 3.6217 -4.2148 0.0987 C.3 1 UNK -0.0572 20 C14 3.8594 -2.5597 1.9411 C.3 1 UNK -0.0572 21 C15 0.8137 -3.1270 -0.5003 C.3 1 UNK -0.0527 22 C16 -3.4613 1.1076 2.4592 C.3 1 UNK -0.0343 23 C17 -0.6826 -3.1874 -0.1833 C.3 1 UNK -0.0559 24 C18 -1.5022 -3.5068 -1.4234 C.3 1 UNK -0.0653 25 C19 -3.9688 0.0811 1.4868 C.2 1 UNK -0.0773 26 C20 -4.7777 0.3765 0.4605 C.2 1 UNK 0.0186 27 C21 -5.2346 -0.6942 -0.4511 C.2 1 UNK 0.3314 28 C22 -6.5704 -1.0169 -2.3704 C.3 1 UNK 0.0820 29 H 4.6275 2.3985 -1.4076 H 1 UNK 0.2098 30 H1 5.2614 -2.7452 -0.9375 H 1 UNK 0.2102 31 H2 2.7902 2.0299 0.6548 H 1 UNK 0.0375 32 H3 0.1800 1.7393 -0.8765 H 1 UNK 0.0384 33 H4 2.5848 2.7656 -2.2939 H 1 UNK 0.0603 34 H5 1.8330 4.9279 -1.7179 H 1 UNK 0.0367 35 H6 2.5804 4.9245 -0.1916 H 1 UNK 0.0367 36 H7 0.4632 2.4642 1.9290 H 1 UNK 0.0272 37 H8 0.5686 0.7912 1.3354 H 1 UNK 0.0272 38 H9 2.1676 0.2674 -1.6418 H 1 UNK 0.0574 39 H10 3.0937 -1.9044 -1.3455 H 1 UNK 0.0643 40 H11 -1.6223 0.9535 0.3897 H 1 UNK 0.0266 41 H12 -1.7305 2.6384 0.9374 H 1 UNK 0.0266 42 H13 3.6868 0.0299 0.8583 H 1 UNK 0.0595 43 H14 1.3288 -1.8886 1.1454 H 1 UNK 0.0271 44 H15 1.4374 -3.6563 1.4297 H 1 UNK 0.0271 45 H16 -1.6477 1.9136 3.2346 H 1 UNK 0.0268 46 H17 -1.5491 0.2307 2.6849 H 1 UNK 0.0268 47 H18 3.1719 -4.4285 -0.8484 H 1 UNK 0.0236 48 H19 3.3114 -4.9473 0.8143 H 1 UNK 0.0236 49 H20 4.6870 -4.2401 0.0015 H 1 UNK 0.0236 50 H21 3.5795 -1.5941 2.3075 H 1 UNK 0.0236 51 H22 4.9221 -2.6025 1.8243 H 1 UNK 0.0236 52 H23 3.5466 -3.3098 2.6371 H 1 UNK 0.0236 53 H24 1.1221 -4.0651 -0.9123 H 1 UNK 0.0265 54 H25 0.9819 -2.3361 -1.2011 H 1 UNK 0.0265 55 H26 -3.8621 2.0618 2.1875 H 1 UNK 0.0307 56 H27 -3.7757 0.8051 3.4362 H 1 UNK 0.0307 57 H28 -0.9943 -2.2403 0.2051 H 1 UNK 0.0263 58 H29 -0.8427 -3.9647 0.5344 H 1 UNK 0.0263 59 H30 -1.3557 -2.7399 -2.1550 H 1 UNK 0.0230 60 H31 -2.5387 -3.5576 -1.1626 H 1 UNK 0.0230 61 H32 -1.1890 -4.4477 -1.8254 H 1 UNK 0.0230 62 H33 -3.6798 -0.9012 1.6159 H 1 UNK 0.0574 63 H34 -5.0817 1.3506 0.3063 H 1 UNK 0.0686 64 H35 -7.1797 -0.4693 -3.0587 H 1 UNK 0.0661 65 H36 -7.1638 -1.7625 -1.8837 H 1 UNK 0.0661 66 H37 -5.7694 -1.4885 -2.9003 H 1 UNK 0.0661 @BOND 1 1 8 1 2 2 11 2 3 3 14 1 4 4 27 1 5 4 28 1 6 5 27 2 7 6 7 1 8 6 8 1 9 6 13 1 10 7 10 1 11 7 11 1 12 8 9 1 13 9 11 1 14 10 15 1 15 12 14 1 16 12 17 1 17 12 19 1 18 12 20 1 19 13 16 2 20 14 16 1 21 15 18 1 22 17 21 1 23 18 22 1 24 21 23 1 25 22 25 1 26 23 24 1 27 25 26 2 28 26 27 1 29 1 29 1 30 3 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 10 36 1 37 10 37 1 38 13 38 1 39 14 39 1 40 15 40 1 41 15 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 52 20 52 1 53 21 53 1 54 21 54 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 24 59 1 60 24 60 1 61 24 61 1 62 25 62 1 63 26 63 1 64 28 64 1 65 28 65 1 66 28 66 1