@MOLECULE 72710653 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.3431 -1.7716 1.9749 O.2 1 noname -0.2909 2 O2 2.5508 -5.5667 4.7458 O.3 1 noname -0.2771 3 N1 -0.7557 -0.6514 0.4881 N.3 1 noname -0.2926 4 N2 0.4595 -5.7441 -0.3708 N.2 1 noname -0.2297 5 C1 0.0149 1.4425 1.8347 C.3 1 noname -0.0307 6 C2 -0.7572 1.8416 0.4989 C.3 1 noname -0.0078 7 C3 1.2769 0.5732 1.5003 C.3 1 noname -0.0265 8 C4 0.7785 -0.5884 0.5616 C.3 1 noname 0.0737 9 C5 -0.9240 0.5459 2.7268 C.3 1 noname -0.0368 10 C6 -1.2227 0.5608 -0.2843 C.3 1 noname 0.0055 11 C7 -1.4496 -0.6529 1.8504 C.3 1 noname -0.0007 12 C8 1.4418 -1.8730 1.1148 C.2 1 noname 0.1054 13 C9 0.0265 2.7383 -0.4774 C.2 1 noname -0.0924 14 C10 1.0321 -3.2295 0.6469 C.2 1 noname 0.0005 15 C11 0.4501 3.9366 -0.0857 C.2 1 noname -0.0973 16 C12 1.2980 -4.3785 1.4623 C.2 1 noname 0.0358 17 C13 0.4552 -3.3783 -0.6391 C.2 1 noname 0.0078 18 C14 0.9950 -5.6756 0.8790 C.2 1 noname 0.0312 19 C15 1.8418 -4.3559 2.8008 C.2 1 noname 0.0060 20 C16 0.1690 -4.6650 -1.1470 C.2 1 noname -0.0016 21 C17 1.2099 -6.8988 1.5696 C.2 1 noname -0.0001 22 C18 2.0512 -5.5872 3.4918 C.2 1 noname 0.0082 23 C19 1.7417 -6.8406 2.8808 C.2 1 noname -0.0107 24 C20 3.9686 -5.6255 4.6914 C.3 1 noname 0.0423 25 H1 0.3304 2.3189 2.4077 H 1 noname 0.0310 26 H2 -1.6556 2.3922 0.7680 H 1 noname 0.0361 27 H3 1.6803 0.1495 2.4200 H 1 noname 0.0290 28 H4 2.0429 1.1414 0.9725 H 1 noname 0.0290 29 H5 1.2271 -0.4475 -0.4375 H 1 noname 0.0553 30 H6 -1.7693 1.1393 3.0751 H 1 noname 0.0282 31 H7 -0.3427 0.1943 3.5792 H 1 noname 0.0282 32 H8 -2.3106 0.5516 -0.3519 H 1 noname 0.0437 33 H9 -0.7749 0.6055 -1.2771 H 1 noname 0.0437 34 H10 -2.5261 -0.5556 1.7099 H 1 noname 0.0430 35 H11 -1.2079 -1.5555 2.4116 H 1 noname 0.0430 36 H12 0.2152 2.4227 -1.3966 H 1 noname 0.0573 37 H13 0.2615 4.2522 0.8335 H 1 noname 0.0534 38 H14 0.9539 4.5131 -0.7133 H 1 noname 0.0534 39 H15 0.2457 -2.5528 -1.2003 H 1 noname 0.0646 40 H16 2.0738 -3.4688 3.2474 H 1 noname 0.0657 41 H17 -0.2449 -4.7821 -2.0718 H 1 noname 0.0839 42 H18 0.9874 -7.7934 1.1332 H 1 noname 0.0646 43 H19 1.9060 -7.7055 3.3958 H 1 noname 0.0650 44 H20 4.3720 -5.6089 5.7039 H 1 noname 0.0535 45 H21 4.2753 -6.5451 4.1931 H 1 noname 0.0535 46 H22 4.3468 -4.7675 4.1356 H 1 noname 0.0535 @BOND 1 1 12 2 2 2 22 1 3 2 24 1 4 3 8 1 5 3 10 1 6 3 11 1 7 4 18 2 8 4 20 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 25 1 13 6 10 1 14 6 13 1 15 6 26 1 16 7 8 1 17 7 27 1 18 7 28 1 19 8 12 1 20 8 29 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 34 1 27 11 35 1 28 12 14 1 29 13 15 2 30 13 36 1 31 14 16 2 32 14 17 1 33 15 37 1 34 15 38 1 35 16 18 1 36 16 19 1 37 17 20 2 38 17 39 1 39 18 21 1 40 19 22 2 41 19 40 1 42 20 41 1 43 21 23 2 44 21 42 1 45 22 23 1 46 23 43 1 47 24 44 1 48 24 45 1 49 24 46 1 @SUBSTRUCTURE 1 noname 1