@MOLECULE 50314365 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.0735 -1.2591 0.0994 O.2 1 noname -0.2789 2 C1 1.3730 -0.2391 -0.0779 C.2 1 noname 0.1111 3 C2 0.1693 0.2075 0.5860 C.2 1 noname 0.0421 4 C3 1.5176 0.8528 -1.0071 C.2 1 noname 0.0603 5 C4 -0.4789 -0.3644 1.7168 C.2 1 noname 0.0474 6 C5 -0.2887 1.3844 -0.0446 C.2 1 noname 0.0508 7 O2 0.4868 1.7208 -1.1093 O.3 1 noname -0.1827 8 C6 2.6677 0.9263 -1.6876 C.2 1 noname 0.0300 9 O3 -0.0411 -1.5063 2.2886 O.3 1 noname -0.2765 10 C7 -1.6184 0.3386 2.2114 C.2 1 noname -0.0267 11 C8 -1.4244 2.0938 0.4497 C.2 1 noname -0.0239 12 C9 3.1788 1.8407 -2.5869 C.2 1 noname -0.0127 13 C10 -2.0785 1.5476 1.5968 C.2 1 noname -0.0231 14 C11 4.2627 1.7021 -3.4760 C.2 1 noname 0.0016 15 C12 2.7254 3.1661 -2.6567 C.2 1 noname -0.0965 16 C13 5.1376 0.6347 -3.9846 C.2 1 noname -0.0119 17 C14 4.4501 3.0199 -3.9328 C.2 1 noname 0.0709 18 N1 3.5171 3.8669 -3.4749 N.3 1 noname -0.0294 19 C15 4.9682 -0.8127 -3.7765 C.2 1 noname -0.0232 20 C16 6.2173 1.0719 -4.8224 C.2 1 noname -0.0433 21 N2 5.4839 3.3488 -4.7479 N.2 1 noname -0.2539 22 C17 3.3944 5.2346 -3.7949 C.3 1 noname -0.0603 23 C18 6.0066 -1.8222 -3.9569 C.2 1 noname -0.0303 24 C19 3.6646 -1.2631 -3.3912 C.2 1 noname -0.0303 25 C20 6.3886 2.4248 -5.1932 C.2 1 noname -0.0033 26 C21 5.7754 -3.1867 -3.6047 C.2 1 noname -0.0128 27 C22 3.3988 -2.6039 -3.0305 C.2 1 noname -0.0128 28 C23 4.4933 -3.5160 -3.0754 C.2 1 noname -0.0083 29 C24 4.3671 -4.8628 -2.5317 C.2 1 noname 0.0154 30 O4 4.8747 -5.8352 -3.1311 O.2 1 noname -0.2949 31 N3 3.6259 -5.0699 -1.2524 N.3 1 noname -0.0662 32 C25 3.2462 -6.4462 -0.9646 C.3 1 noname 0.0189 33 C26 3.3982 -4.1088 -0.1659 C.3 1 noname 0.0189 34 C27 1.6974 -6.4180 -1.0737 C.3 1 noname 0.0113 35 C28 1.8400 -4.0203 -0.0882 C.3 1 noname 0.0113 36 N4 1.0166 -5.2270 -0.4612 N.3 1 noname -0.3037 37 C29 -0.0982 -4.8123 -1.3113 C.3 1 noname -0.0132 38 H1 3.3135 0.0765 -1.4663 H 1 noname 0.0658 39 H2 -0.0745 -1.4190 3.2440 H 1 noname 0.2182 40 H3 -2.1489 -0.0566 3.0777 H 1 noname 0.0650 41 H4 -1.7756 3.0093 -0.0263 H 1 noname 0.0650 42 H5 -2.9450 2.0631 2.0109 H 1 noname 0.0624 43 H6 1.8671 3.5966 -2.1409 H 1 noname 0.0798 44 H7 6.9392 0.3443 -5.1936 H 1 noname 0.0645 45 H8 3.3419 5.8194 -2.8765 H 1 noname 0.0436 46 H9 4.2596 5.5505 -4.3778 H 1 noname 0.0436 47 H10 2.4867 5.3914 -4.3778 H 1 noname 0.0436 48 H11 6.9799 -1.5501 -4.3652 H 1 noname 0.0629 49 H12 2.8375 -0.5534 -3.3717 H 1 noname 0.0629 50 H13 7.2163 2.7549 -5.8210 H 1 noname 0.0840 51 H14 6.5465 -3.9461 -3.7347 H 1 noname 0.0630 52 H15 2.3989 -2.9190 -2.7323 H 1 noname 0.0630 53 H16 3.6478 -7.0643 -1.7676 H 1 noname 0.0449 54 H17 3.5261 -6.6467 0.0696 H 1 noname 0.0449 55 H18 3.7741 -4.5643 0.7502 H 1 noname 0.0449 56 H19 3.7922 -3.1485 -0.4985 H 1 noname 0.0449 57 H20 1.4716 -6.3489 -2.1378 H 1 noname 0.0443 58 H21 1.3393 -7.2694 -0.4948 H 1 noname 0.0443 59 H22 1.6105 -3.8626 0.9656 H 1 noname 0.0443 60 H23 1.5547 -3.2706 -0.8262 H 1 noname 0.0443 61 H24 -0.9353 -4.5010 -0.6865 H 1 noname 0.0394 62 H25 0.2150 -3.9793 -1.9406 H 1 noname 0.0394 63 H26 -0.4055 -5.6476 -1.9406 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 36 37 1 43 8 38 1 44 9 39 1 45 10 40 1 46 11 41 1 47 13 42 1 48 15 43 1 49 20 44 1 50 22 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 25 50 1 56 26 51 1 57 27 52 1 58 32 53 1 59 32 54 1 60 33 55 1 61 33 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 37 61 1 67 37 62 1 68 37 63 1 @SUBSTRUCTURE 1 noname 1