@MOLECULE 50308148 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7513 1.0170 -12.5319 O.2 1 noname -0.2544 2 C1 -2.9276 1.9560 -12.4817 C.2 1 noname 0.1200 3 N1 -2.2182 2.1658 -11.3644 N.3 1 noname -0.1234 4 N2 -2.7541 2.7527 -13.5450 N.3 1 noname -0.1276 5 C2 -2.3917 1.3691 -10.3011 C.2 1 noname -0.0025 6 C3 -3.4636 2.5428 -14.6623 C.2 1 noname -0.0268 7 C4 -3.6797 0.7772 -10.0981 C.2 1 noname -0.0216 8 C5 -1.2801 1.1528 -9.4255 C.2 1 noname -0.0216 9 C6 -3.2836 3.3693 -15.7653 C.2 1 noname -0.0346 10 C7 -4.3795 1.4987 -14.7182 C.2 1 noname -0.0346 11 C8 -3.8579 -0.0726 -8.9650 C.2 1 noname -0.0110 12 C9 -1.4695 0.3036 -8.2988 C.2 1 noname -0.0110 13 C10 -4.0196 3.1516 -16.9243 C.2 1 noname -0.0539 14 C11 -5.1154 1.2811 -15.8771 C.2 1 noname -0.0539 15 C12 -2.7498 -0.3129 -8.0667 C.2 1 noname -0.0178 16 C13 -4.9355 2.1075 -16.9802 C.2 1 noname -0.0542 17 C14 -2.8942 -1.1606 -6.9390 C.2 1 noname 0.0802 18 C15 -5.7084 1.8789 -18.1975 C.3 1 noname 0.0191 19 N3 -1.8813 -1.3922 -6.0687 N.2 1 noname -0.2427 20 N4 -4.0798 -1.7595 -6.6733 N.2 1 noname -0.2427 21 C16 -7.0111 2.6787 -18.1321 C.3 1 noname 0.0472 22 C17 -2.0118 -2.1784 -4.9700 C.2 1 noname 0.0970 23 C18 -4.2824 -2.5529 -5.5863 C.2 1 noname 0.0970 24 O2 -7.7630 2.4563 -19.3161 O.3 1 noname -0.3959 25 N5 -3.2232 -2.7749 -4.7419 N.2 1 noname -0.2297 26 N6 -0.9071 -2.3142 -4.1718 N.3 1 noname -0.0538 27 N7 -5.5580 -3.0699 -5.4194 N.3 1 noname -0.0538 28 C19 -0.3819 -3.6297 -3.8684 C.3 1 noname 0.0296 29 C20 -0.1580 -1.1269 -3.8174 C.3 1 noname 0.0296 30 C21 -5.7954 -4.4927 -5.2368 C.3 1 noname 0.0296 31 C22 -6.7068 -2.1918 -5.5770 C.3 1 noname 0.0296 32 C23 1.1655 -3.6992 -4.1121 C.3 1 noname 0.0600 33 C24 1.2235 -1.1998 -4.5441 C.3 1 noname 0.0600 34 C25 -6.9726 -5.0460 -6.1198 C.3 1 noname 0.0600 35 C26 -7.5514 -2.6349 -6.8124 C.3 1 noname 0.0600 36 O3 1.6856 -2.5553 -4.8639 O.3 1 noname -0.3786 37 O4 -7.5480 -4.0878 -7.0682 O.3 1 noname -0.3786 38 H1 -1.5527 2.9244 -11.3238 H 1 noname 0.1385 39 H2 -2.0886 3.5113 -13.5044 H 1 noname 0.1385 40 H3 -4.5022 0.9682 -10.7874 H 1 noname 0.0639 41 H4 -0.3144 1.6226 -9.6121 H 1 noname 0.0639 42 H5 -2.5654 4.1880 -15.7215 H 1 noname 0.0639 43 H6 -4.5206 0.8507 -13.8532 H 1 noname 0.0639 44 H7 -4.8298 -0.5330 -8.7876 H 1 noname 0.0630 45 H8 -0.6379 0.1262 -7.6168 H 1 noname 0.0630 46 H9 -3.8784 3.7997 -17.7893 H 1 noname 0.0626 47 H10 -5.8336 0.4623 -15.9209 H 1 noname 0.0626 48 H11 -5.1116 2.2878 -19.0128 H 1 noname 0.0339 49 H12 -5.9710 0.8210 -18.1916 H 1 noname 0.0339 50 H13 -7.6168 2.2719 -17.3224 H 1 noname 0.0566 51 H14 -6.7575 3.7387 -18.1435 H 1 noname 0.0566 52 H15 -7.8564 1.5123 -19.4633 H 1 noname 0.2100 53 H16 -0.5567 -3.7619 -2.8007 H 1 noname 0.0459 54 H17 -0.8617 -4.2954 -4.5858 H 1 noname 0.0459 55 H18 -0.7186 -0.2873 -4.2282 H 1 noname 0.0459 56 H19 0.0148 -1.1935 -2.7432 H 1 noname 0.0459 57 H20 -4.8775 -4.9682 -5.5823 H 1 noname 0.0459 58 H21 -6.0985 -4.5863 -4.1940 H 1 noname 0.0459 59 H22 -7.3133 -2.3451 -4.6844 H 1 noname 0.0459 60 H23 -6.2916 -1.2070 -5.7912 H 1 noname 0.0459 61 H24 1.6491 -3.6313 -3.1376 H 1 noname 0.0580 62 H25 1.3528 -4.5595 -4.7547 H 1 noname 0.0580 63 H26 1.0941 -0.7227 -5.5155 H 1 noname 0.0580 64 H27 1.9679 -0.8190 -3.8448 H 1 noname 0.0580 65 H28 -6.5529 -5.8276 -6.7532 H 1 noname 0.0580 66 H29 -7.7950 -5.2764 -5.4426 H 1 noname 0.0580 67 H30 -8.5908 -2.3992 -6.5837 H 1 noname 0.0580 68 H31 -7.0748 -2.2007 -7.6913 H 1 noname 0.0580 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 23 25 1 30 26 28 1 31 26 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 1 39 33 36 1 40 34 37 1 41 35 37 1 42 3 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 18 48 1 53 18 49 1 54 21 50 1 55 21 51 1 56 24 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1