@MOLECULE 50396318 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 3.3656 0.3176 6.0054 O.3 1 noname -0.3786 2 C1 2.0745 0.2409 5.3181 C.3 1 noname 0.0599 3 C2 3.9515 1.6070 6.3744 C.3 1 noname 0.0599 4 C3 1.9258 1.2916 4.1963 C.3 1 noname 0.0282 5 C4 3.3295 2.8483 5.6587 C.3 1 noname 0.0282 6 N1 2.8676 2.3871 4.3633 N.3 1 noname -0.0909 7 C5 3.4863 2.9329 3.2974 C.2 1 noname 0.0349 8 N2 4.7257 2.4582 2.9757 N.2 1 noname -0.1973 9 C6 2.9183 4.0090 2.5787 C.2 1 noname -0.0122 10 N3 5.4427 2.9771 2.0100 N.2 1 noname -0.1889 11 C7 3.6936 4.5639 1.5500 C.2 1 noname -0.0051 12 C8 4.9806 4.0167 1.2648 C.2 1 noname 0.0286 13 N4 5.8155 4.4655 0.2818 N.3 1 noname 0.0337 14 C9 5.4105 5.3440 -0.6468 C.2 1 noname 0.0471 15 N5 4.2828 5.0936 -1.3892 N.2 1 noname -0.2386 16 C10 6.0452 6.5988 -0.6268 C.2 1 noname 0.0078 17 C11 3.6293 6.0407 -2.1161 C.2 1 noname 0.0594 18 C12 5.3698 7.5791 -1.3844 C.2 1 noname 0.0384 19 N6 4.2043 7.2812 -2.0618 N.2 1 noname -0.2467 20 C13 2.4212 5.7581 -2.8857 C.3 1 noname 0.0673 21 C14 5.9157 8.8797 -1.4262 C.2 1 noname -0.0747 22 N7 6.5676 9.5495 -0.4474 N.3 1 noname -0.0700 23 C15 5.8826 9.7796 -2.4976 C.2 1 noname 0.0699 24 N8 6.8731 9.1936 0.7955 N.2 1 noname -0.2709 25 C16 6.9040 10.7735 -0.9474 C.2 1 noname 0.0385 26 N9 6.5110 10.9257 -2.2008 N.2 1 noname -0.1872 27 N10 5.1868 9.7003 -3.6534 N.3 1 noname 0.0254 28 C17 7.6019 10.0221 1.6258 C.2 1 noname 0.0197 29 C18 7.6221 11.7070 -0.1714 C.2 1 noname 0.0258 30 C19 3.9231 10.2032 -3.7318 C.2 1 noname -0.0431 31 C20 7.9934 11.3005 1.1334 C.2 1 noname 0.0299 32 N11 3.2160 10.2396 -4.8689 N.3 1 noname -0.0211 33 C21 3.0930 10.7475 -2.7454 C.2 1 noname -0.0077 34 N12 2.0742 10.7822 -4.6737 N.2 1 noname -0.3307 35 C22 1.9317 11.1180 -3.3802 C.2 1 noname 0.0107 36 H1 2.0663 -0.7388 4.8405 H 1 noname 0.0580 37 H2 1.3338 0.4817 6.0807 H 1 noname 0.0580 38 H3 3.7269 1.7098 7.4360 H 1 noname 0.0580 39 H4 4.9868 1.5366 6.0407 H 1 noname 0.0580 40 H5 2.2085 0.8109 3.2597 H 1 noname 0.0459 41 H6 0.9394 1.7432 4.3010 H 1 noname 0.0459 42 H7 2.4393 3.1557 6.2073 H 1 noname 0.0459 43 H8 4.1231 3.5685 5.4599 H 1 noname 0.0459 44 H9 1.9248 4.3945 2.8080 H 1 noname 0.0657 45 H10 3.3021 5.4072 0.9811 H 1 noname 0.0658 46 H11 6.7690 4.1350 0.2399 H 1 noname 0.1373 47 H12 6.9676 6.7921 -0.0792 H 1 noname 0.0679 48 H13 1.5931 5.5644 -2.2040 H 1 noname 0.0312 49 H14 2.1816 6.6161 -3.5139 H 1 noname 0.0312 50 H15 2.5871 4.8829 -3.5139 H 1 noname 0.0312 51 H16 5.6116 9.2648 -4.4596 H 1 noname 0.1371 52 H17 7.8578 9.6809 2.6289 H 1 noname 0.0856 53 H18 7.8773 12.6927 -0.5604 H 1 noname 0.0660 54 H19 8.5810 11.9722 1.7592 H 1 noname 0.0640 55 H20 3.5108 9.8964 -5.7719 H 1 noname 0.1765 56 H21 3.3100 10.8614 -1.6833 H 1 noname 0.0670 57 H22 1.0558 11.5925 -2.9377 H 1 noname 0.0857 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 21 22 1 25 21 23 2 26 22 24 1 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 25 26 2 33 27 30 1 34 28 31 1 35 29 31 2 36 30 32 1 37 30 33 2 38 32 34 1 39 33 35 1 40 34 35 2 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 9 44 1 50 11 45 1 51 13 46 1 52 16 47 1 53 20 48 1 54 20 49 1 55 20 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 31 54 1 60 32 55 1 61 33 56 1 62 35 57 1 @SUBSTRUCTURE 1 noname 1