@MOLECULE DB01831 61 65 1 SMALL USER_CHARGES @ATOM 1 P1 4.6603 -4.4942 -0.0131 P 1 noname 0.0499 2 O1 4.6665 -5.6325 0.9162 O.2 1 noname -0.1892 3 O2 3.8320 -3.3128 0.6590 O.3 1 noname -0.0511 4 O3 6.1431 -3.9900 -0.2834 O.3 1 noname -0.1478 5 O4 3.9582 -4.9075 -1.3764 O.3 1 noname -0.1598 6 C1 3.7969 -2.1658 -0.1898 C.2 1 noname 0.2001 7 C2 6.8787 -5.0190 -0.9294 C.3 1 noname 0.0915 8 O5 4.3291 -2.0870 -1.3181 O.2 1 noname -0.2364 9 C3 3.0093 -1.0499 0.4924 C.3 1 noname 0.0964 10 C4 8.3192 -4.5554 -1.1051 C.3 1 noname 0.1130 11 N1 3.6453 -0.7166 1.7737 N.3 1 noname -0.3191 12 C5 2.9954 0.1725 -0.4390 C.3 1 noname -0.0010 13 O6 9.0727 -5.6387 -1.5952 O.3 1 noname -0.3483 14 C6 8.4811 -3.4446 -2.1430 C.3 1 noname 0.1127 15 C7 2.1695 1.2659 0.0985 C.2 1 noname -0.0315 16 C8 10.2538 -5.0052 -2.0749 C.3 1 noname 0.1590 17 O7 8.2135 -2.1837 -1.5466 O.3 1 noname -0.3873 18 C9 9.9293 -3.6046 -2.5999 C.3 1 noname 0.1258 19 C10 0.8084 1.5004 -0.0933 C.2 1 noname -0.0322 20 C11 2.6489 2.2789 0.9336 C.2 1 noname -0.1057 21 N2 10.9376 -5.9279 -2.9136 N.3 1 noname 0.0257 22 O8 10.8120 -2.6831 -1.9689 O.3 1 noname -0.3857 23 C12 0.5139 2.6549 0.6701 C.2 1 noname -0.0886 24 C13 -0.1888 0.8238 -0.8578 C.2 1 noname -0.0400 25 N3 1.6294 3.0958 1.2708 N.3 1 noname -0.0759 26 C14 12.1693 -6.3578 -2.6648 C.2 1 noname 0.1238 27 C15 10.3735 -6.7366 -3.8676 C.2 1 noname -0.0362 28 C16 -0.7985 3.2078 0.7253 C.2 1 noname -0.0441 29 C17 -1.5056 1.3752 -0.8150 C.2 1 noname -0.0540 30 N4 13.0888 -5.9588 -1.7328 N.2 1 noname -0.2441 31 C18 12.3355 -7.4879 -3.4679 C.2 1 noname 0.0254 32 N5 11.2411 -7.7068 -4.2290 N.2 1 noname -0.2172 33 C19 -1.8024 2.5411 -0.0388 C.2 1 noname -0.0512 34 C20 14.2290 -6.6750 -1.5777 C.2 1 noname 0.0503 35 C21 13.5106 -8.2603 -3.2857 C.2 1 noname 0.0729 36 N6 14.3857 -7.8080 -2.3174 N.2 1 noname -0.2575 37 N7 13.7570 -9.3615 -4.0084 N.3 1 noname -0.1031 38 H1 3.9246 -5.8647 -1.4417 H 1 noname 0.2283 39 H2 6.8761 -5.8622 -0.2387 H 1 noname 0.0605 40 H3 6.4336 -5.1237 -1.9189 H 1 noname 0.0605 41 H4 1.9941 -1.3665 0.7317 H 1 noname 0.0575 42 H5 8.6970 -4.2417 -0.1320 H 1 noname 0.0657 43 H6 4.6474 -0.6020 1.8254 H 1 noname 0.1192 44 H7 3.0804 -0.6020 2.6031 H 1 noname 0.1192 45 H8 4.0123 0.5637 -0.4671 H 1 noname 0.0338 46 H9 2.5041 -0.1354 -1.3621 H 1 noname 0.0338 47 H10 7.7680 -3.4378 -2.9673 H 1 noname 0.0657 48 H11 10.9900 -4.8660 -1.2832 H 1 noname 0.0853 49 H12 8.2321 -2.2714 -0.5908 H 1 noname 0.2106 50 H13 10.0875 -3.3953 -3.6578 H 1 noname 0.0674 51 H14 3.6755 2.4132 1.2746 H 1 noname 0.0792 52 H15 10.7329 -2.7657 -1.0157 H 1 noname 0.2107 53 H16 0.0429 -0.0663 -1.4428 H 1 noname 0.0629 54 H17 1.6910 3.9039 1.8735 H 1 noname 0.1522 55 H18 9.3718 -6.6237 -4.2823 H 1 noname 0.1016 56 H19 -1.0225 4.0933 1.3201 H 1 noname 0.0642 57 H20 -2.3006 0.8964 -1.3866 H 1 noname 0.0622 58 H21 -2.8200 2.9317 -0.0294 H 1 noname 0.0623 59 H22 14.9983 -6.3490 -0.8777 H 1 noname 0.1062 60 H23 12.9962 -9.9674 -4.2808 H 1 noname 0.1258 61 H24 14.7034 -9.5855 -4.2808 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 10 7 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 2 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 2 24 19 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 23 28 1 29 23 25 1 30 24 29 2 31 26 30 2 32 26 31 1 33 27 32 2 34 28 33 2 35 29 33 1 36 30 34 1 37 31 35 2 38 31 32 1 39 34 36 2 40 35 37 1 41 35 36 1 42 5 38 1 43 7 39 1 44 7 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 20 51 1 56 22 52 1 57 24 53 1 58 25 54 1 59 27 55 1 60 28 56 1 61 29 57 1 62 33 58 1 63 34 59 1 64 37 60 1 65 37 61 1 @SUBSTRUCTURE 1 noname 1