@MOLECULE DB07299 66 66 1 SMALL USER_CHARGES @ATOM 1 S1 0.0728 -0.2384 0.4617 S.3 1 noname -0.1450 2 C1 1.8050 -0.1636 0.1548 C.2 1 noname 0.1052 3 C2 -0.4034 1.3060 -0.2333 C.2 1 noname 0.0669 4 N1 1.9863 1.1123 -0.2410 N.2 1 noname -0.1883 5 C3 2.7590 -1.1843 0.1698 C.2 1 noname 0.1611 6 C4 0.8637 1.8665 -0.4557 C.2 1 noname 0.0416 7 O1 3.8853 -0.9288 -0.3127 O.2 1 noname -0.2730 8 C5 2.4147 -2.5064 0.7295 C.3 1 noname 0.0800 9 N2 2.4544 -3.5631 -0.2220 N.3 1 noname -0.0670 10 C6 3.3215 -2.8213 1.9208 C.3 1 noname -0.0285 11 C7 1.4324 -4.0934 -0.9364 C.2 1 noname 0.0492 12 C8 2.8657 -4.0515 2.7224 C.3 1 noname -0.0386 13 O2 1.7120 -5.0928 -1.6404 O.2 1 noname -0.2900 14 C9 0.0757 -3.4975 -0.9994 C.3 1 noname 0.0900 15 C10 3.8425 -4.2012 3.8807 C.3 1 noname -0.0021 16 N3 -0.2710 -3.1473 -2.3353 N.3 1 noname -0.0719 17 C11 -1.0123 -4.4113 -0.4203 C.3 1 noname -0.0227 18 N4 3.4654 -5.4079 4.5944 N.3 1 noname -0.2899 19 C12 0.4139 -2.3905 -3.2535 C.2 1 noname 0.0405 20 C13 -0.7035 -4.7039 1.0494 C.3 1 noname -0.0608 21 C14 -2.3716 -3.7171 -0.5273 C.3 1 noname -0.0608 22 C15 4.3890 -5.4664 5.7198 C.3 1 noname 0.1065 23 O3 -0.1922 -2.2263 -4.3336 O.2 1 noname -0.2961 24 C16 1.7914 -1.8357 -3.1292 C.3 1 noname 0.0214 25 N5 4.1042 -6.6545 6.5228 N.3 1 noname -0.3037 26 N6 4.2280 -4.2703 6.5451 N.3 1 noname -0.3037 27 C17 1.9309 -0.3062 -3.1998 C.3 1 noname -0.0427 28 C18 3.4046 0.0787 -3.0551 C.3 1 noname -0.0466 29 C19 3.5435 1.6008 -3.1254 C.3 1 noname -0.0627 30 C20 4.2121 -0.5599 -4.1870 C.3 1 noname -0.0627 31 H1 -1.3273 1.8274 -0.4838 H 1 noname 0.0756 32 H2 0.9768 2.8952 -0.7977 H 1 noname 0.0848 33 H3 1.3574 -2.4659 0.9913 H 1 noname 0.0556 34 H4 3.3417 -4.0030 -0.4201 H 1 noname 0.1318 35 H5 4.2916 -3.0803 1.4968 H 1 noname 0.0288 36 H6 3.2317 -1.9709 2.5968 H 1 noname 0.0288 37 H7 1.8899 -3.8219 3.1504 H 1 noname 0.0280 38 H8 2.9880 -4.9249 2.0818 H 1 noname 0.0280 39 H9 0.1385 -2.5636 -0.4407 H 1 noname 0.0569 40 H10 4.8343 -4.3824 3.4662 H 1 noname 0.0428 41 H11 3.6826 -3.3707 4.5682 H 1 noname 0.0428 42 H12 -1.1503 -3.4939 -2.6913 H 1 noname 0.1318 43 H13 -1.0391 -5.3475 -0.9778 H 1 noname 0.0318 44 H14 2.7286 -6.0582 4.3612 H 1 noname 0.1250 45 H15 -0.6706 -5.7821 1.2061 H 1 noname 0.0234 46 H16 0.2610 -4.2691 1.3116 H 1 noname 0.0234 47 H17 -1.4809 -4.2691 1.6776 H 1 noname 0.0234 48 H18 -2.7584 -3.5195 0.4724 H 1 noname 0.0234 49 H19 -2.2575 -2.7760 -1.0653 H 1 noname 0.0234 50 H20 -3.0671 -4.3612 -1.0653 H 1 noname 0.0234 51 H21 5.4112 -5.5159 5.3446 H 1 noname 0.0809 52 H22 2.1105 -2.1174 -2.1258 H 1 noname 0.0361 53 H23 2.3221 -2.2233 -3.9988 H 1 noname 0.0361 54 H24 3.1552 -6.8609 6.8001 H 1 noname 0.1212 55 H25 4.8564 -7.2688 6.8001 H 1 noname 0.1212 56 H26 5.0393 -3.7405 6.8301 H 1 noname 0.1212 57 H27 3.3055 -3.9739 6.8301 H 1 noname 0.1212 58 H28 1.6262 -0.0068 -4.2026 H 1 noname 0.0274 59 H29 1.4146 0.0990 -2.3296 H 1 noname 0.0274 60 H30 3.7804 -0.2765 -2.0956 H 1 noname 0.0297 61 H31 3.5808 2.0092 -2.1155 H 1 noname 0.0233 62 H32 4.4607 1.8578 -3.6554 H 1 noname 0.0233 63 H33 2.6881 2.0196 -3.6554 H 1 noname 0.0233 64 H34 4.1547 -1.6454 -4.1066 H 1 noname 0.0233 65 H35 3.8038 -0.2446 -5.1472 H 1 noname 0.0233 66 H36 5.2529 -0.2446 -4.1136 H 1 noname 0.0233 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 2 8 5 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 1 23 19 23 2 24 19 24 1 25 22 25 1 26 22 26 1 27 24 27 1 28 27 28 1 29 28 29 1 30 28 30 1 31 3 31 1 32 6 32 1 33 8 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 12 37 1 38 12 38 1 39 14 39 1 40 15 40 1 41 15 41 1 42 16 42 1 43 17 43 1 44 18 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 24 52 1 53 24 53 1 54 25 54 1 55 25 55 1 56 26 56 1 57 26 57 1 58 27 58 1 59 27 59 1 60 28 60 1 61 29 61 1 62 29 62 1 63 29 63 1 64 30 64 1 65 30 65 1 66 30 66 1 @SUBSTRUCTURE 1 noname 1