@MOLECULE 222580 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8910 -5.1470 -0.5500 O.2 1 noname -0.2649 2 C1 -1.7260 -5.5961 -0.6111 C.2 1 noname 0.1469 3 N1 -0.5153 -4.8158 -0.9146 N.3 1 noname -0.1263 4 C2 -1.3059 -7.0763 -0.3795 C.3 1 noname 0.1208 5 C3 -0.3357 -4.1327 -2.1426 C.2 1 noname -0.0191 6 C4 0.5106 -4.8357 0.1380 C.3 1 noname 0.0345 7 O2 -0.2695 -7.1032 0.6455 O.3 1 noname -0.3707 8 C5 -1.4744 -3.8416 -2.9837 C.2 1 noname -0.0258 9 C6 0.9821 -3.7151 -2.5783 C.2 1 noname -0.0258 10 C7 0.9303 -6.3182 0.3752 C.3 1 noname 0.0610 11 C8 -1.3084 -3.1827 -4.2193 C.2 1 noname -0.0259 12 C9 1.1733 -3.0472 -3.8144 C.2 1 noname -0.0259 13 C10 0.0291 -2.8110 -4.6289 C.2 1 noname -0.0201 14 N2 0.3294 -2.2429 -5.8345 N.3 1 noname -0.1270 15 C11 -0.3996 -2.6546 -6.9684 C.2 1 noname 0.1200 16 O3 -1.1462 -3.6461 -6.8198 O.2 1 noname -0.2544 17 N3 -0.3794 -2.0722 -8.2499 N.3 1 noname -0.1237 18 C12 -1.2570 -2.4818 -9.2193 C.2 1 noname -0.0050 19 C13 -1.0088 -1.8625 -10.4807 C.2 1 noname -0.0221 20 C14 -2.3304 -3.4269 -9.0184 C.2 1 noname -0.0221 21 C15 -1.8480 -2.1810 -11.5743 C.2 1 noname -0.0136 22 C16 -3.1685 -3.7477 -10.1036 C.2 1 noname -0.0136 23 C17 -2.9154 -3.1090 -11.3736 C.2 1 noname -0.0183 24 C18 -3.7624 -3.4078 -12.4778 C.2 1 noname 0.0538 25 N4 -4.7940 -4.2467 -12.2589 N.2 1 noname -0.2229 26 N5 -3.6028 -2.9382 -13.7736 N.2 1 noname -0.2476 27 C19 -5.6350 -4.6729 -13.2376 C.2 1 noname 0.0687 28 C20 -4.4448 -3.2932 -14.8042 C.2 1 noname 0.0402 29 N6 -6.4740 -5.6604 -12.8214 N.3 1 noname -0.0809 30 C21 -5.5033 -4.1929 -14.5735 C.2 1 noname 0.0397 31 C22 -7.8276 -5.3556 -12.3589 C.3 1 noname 0.0282 32 C23 -5.9058 -6.9868 -12.5996 C.3 1 noname 0.0282 33 O4 -6.3428 -4.5776 -15.5582 O.3 1 noname -0.2606 34 C24 -8.2860 -6.1902 -11.0988 C.3 1 noname 0.0599 35 C25 -6.0068 -7.4035 -11.1045 C.3 1 noname 0.0599 36 C26 -5.8277 -5.7390 -16.1925 C.3 1 noname 0.0425 37 O5 -7.2016 -6.9080 -10.4066 O.3 1 noname -0.3786 38 H1 -2.1583 -7.6081 0.0432 H 1 noname 0.0664 39 H2 -0.8338 -7.4410 -1.2917 H 1 noname 0.0664 40 H3 1.3702 -4.3021 -0.2677 H 1 noname 0.0463 41 H4 0.0221 -4.4740 1.0429 H 1 noname 0.0463 42 H5 -2.4818 -4.1255 -2.6792 H 1 noname 0.0640 43 H6 1.8564 -3.9094 -1.9572 H 1 noname 0.0640 44 H7 1.3368 -6.7079 -0.5580 H 1 noname 0.0580 45 H8 1.5246 -6.3595 1.2879 H 1 noname 0.0580 46 H9 -2.1818 -2.9686 -4.8353 H 1 noname 0.0639 47 H10 2.1666 -2.7261 -4.1280 H 1 noname 0.0639 48 H11 1.0600 -1.5474 -5.8854 H 1 noname 0.1385 49 H12 0.2806 -1.3429 -8.4793 H 1 noname 0.1385 50 H13 -0.1890 -1.1554 -10.6072 H 1 noname 0.0639 51 H14 -2.5075 -3.8967 -8.0509 H 1 noname 0.0639 52 H15 -1.6764 -1.7224 -12.5481 H 1 noname 0.0630 53 H16 -3.9805 -4.4617 -9.9659 H 1 noname 0.0630 54 H17 -4.2751 -2.8663 -15.7926 H 1 noname 0.0869 55 H18 -7.7774 -4.3107 -12.0527 H 1 noname 0.0459 56 H19 -8.4677 -5.6496 -13.1907 H 1 noname 0.0459 57 H20 -6.5355 -7.6673 -13.1728 H 1 noname 0.0459 58 H21 -4.8476 -6.8889 -12.8419 H 1 noname 0.0459 59 H22 -8.6502 -5.4766 -10.3597 H 1 noname 0.0580 60 H23 -8.9422 -6.9810 -11.4624 H 1 noname 0.0580 61 H24 -6.1107 -8.4884 -11.0874 H 1 noname 0.0580 62 H25 -5.1725 -6.9277 -10.5891 H 1 noname 0.0580 63 H26 -5.5098 -6.4558 -15.4353 H 1 noname 0.0535 64 H27 -6.6025 -6.1872 -16.8145 H 1 noname 0.0535 65 H28 -4.9754 -5.4656 -16.8145 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 10 1 11 8 11 1 12 9 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 30 1 34 29 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 37 1 41 35 37 1 42 4 38 1 43 4 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 14 48 1 53 17 49 1 54 19 50 1 55 20 51 1 56 21 52 1 57 22 53 1 58 28 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1