@MOLECULE 50343778 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.9046 -6.0758 4.2652 O.2 1 noname -0.2747 2 C1 7.0768 -5.1953 3.9458 C.2 1 noname 0.0382 3 N1 7.3609 -3.9021 4.1521 N.3 1 noname -0.1343 4 N2 5.9053 -5.5447 3.3971 N.3 1 noname -0.0587 5 C2 6.4734 -2.9583 3.8097 C.2 1 noname -0.0036 6 C3 5.8141 -6.7140 2.6145 C.3 1 noname 0.0011 7 C4 6.9663 -1.6754 3.4184 C.2 1 noname -0.0223 8 C5 5.0795 -3.2882 3.8552 C.2 1 noname -0.0223 9 C6 4.3787 -6.8805 2.1117 C.3 1 noname -0.0521 10 C7 6.0199 -0.6668 3.0520 C.2 1 noname -0.0121 11 C8 4.1475 -2.2731 3.4873 C.2 1 noname -0.0121 12 C9 4.6135 -0.9591 3.0828 C.2 1 noname -0.0185 13 C10 3.6800 0.0644 2.6964 C.2 1 noname 0.0740 14 N3 2.3558 -0.2365 2.7078 N.2 1 noname -0.2282 15 N4 4.0104 1.3421 2.3140 N.2 1 noname -0.2407 16 C11 1.3629 0.6360 2.4210 C.2 1 noname 0.0584 17 C12 3.0594 2.2565 1.9416 C.2 1 noname 0.0442 18 N5 0.0870 0.1730 2.6596 N.3 1 noname -0.0890 19 C13 1.7255 1.9416 2.0117 C.2 1 noname 0.0159 20 C14 3.2070 3.6059 1.4082 C.3 1 noname 0.1105 21 C15 -0.7629 -0.3525 1.5904 C.3 1 noname 0.0281 22 C16 -0.3171 0.0607 4.0572 C.3 1 noname 0.0281 23 C17 0.9026 3.0874 1.6389 C.3 1 noname 0.0781 24 O2 1.8542 4.0503 1.1437 O.3 1 noname -0.3639 25 C18 4.0089 3.5550 0.1006 C.3 1 noname 0.0050 26 C19 3.9121 4.5458 2.3946 C.3 1 noname -0.0299 27 C20 -1.4912 -1.6844 2.0049 C.3 1 noname 0.0599 28 C21 -0.6136 -1.4276 4.4044 C.3 1 noname 0.0599 29 C22 3.2706 2.6828 -0.9168 C.3 1 noname 0.0463 30 O3 -1.0659 -2.2573 3.2794 O.3 1 noname -0.3786 31 O4 4.0125 2.6357 -2.1266 O.3 1 noname -0.3961 32 H1 8.2439 -3.6388 4.5657 H 1 noname 0.1384 33 H2 5.1125 -4.9429 3.5687 H 1 noname 0.1323 34 H3 6.4574 -6.5354 1.7530 H 1 noname 0.0430 35 H4 6.0325 -7.5355 3.2968 H 1 noname 0.0430 36 H5 8.0369 -1.4714 3.3999 H 1 noname 0.0639 37 H6 4.7395 -4.2782 4.1594 H 1 noname 0.0639 38 H7 3.7023 -6.9590 2.9628 H 1 noname 0.0243 39 H8 4.1031 -6.0166 1.5070 H 1 noname 0.0243 40 H9 4.3082 -7.7847 1.5070 H 1 noname 0.0243 41 H10 6.3691 0.3207 2.7505 H 1 noname 0.0630 42 H11 3.0819 -2.5009 3.5151 H 1 noname 0.0630 43 H12 -1.5298 0.4083 1.4448 H 1 noname 0.0459 44 H13 -0.0744 -0.5942 0.7807 H 1 noname 0.0459 45 H14 0.5510 0.3719 4.6383 H 1 noname 0.0459 46 H15 -1.2528 0.6141 4.1363 H 1 noname 0.0459 47 H16 0.2654 2.7907 0.8058 H 1 noname 0.0620 48 H17 0.4581 3.4955 2.5466 H 1 noname 0.0620 49 H18 4.0191 4.5675 -0.3030 H 1 noname 0.0323 50 H19 4.9475 3.0485 0.3254 H 1 noname 0.0323 51 H20 3.6826 4.2398 3.4153 H 1 noname 0.0264 52 H21 4.9893 4.4986 2.2347 H 1 noname 0.0264 53 H22 3.5654 5.5667 2.2347 H 1 noname 0.0264 54 H23 -2.5408 -1.4369 2.1636 H 1 noname 0.0580 55 H24 -1.2145 -2.4403 1.2700 H 1 noname 0.0580 56 H25 0.3348 -1.8732 4.7045 H 1 noname 0.0580 57 H26 -1.4572 -1.4252 5.0946 H 1 noname 0.0580 58 H27 3.2618 1.6597 -0.5410 H 1 noname 0.0564 59 H28 2.3334 3.1787 -1.1695 H 1 noname 0.0564 60 H29 4.1640 1.7205 -2.3737 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 24 1 31 25 29 1 32 27 30 1 33 28 30 1 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1