@MOLECULE 50302286 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.8389 -0.0011 0.6867 O.3 1 noname -0.3786 2 C1 3.3797 0.0589 0.8043 C.3 1 noname 0.0600 3 C2 5.6314 1.1043 0.1502 C.3 1 noname 0.0600 4 C3 2.7119 1.4671 0.6679 C.3 1 noname 0.0296 5 C4 4.8200 2.3062 -0.4090 C.3 1 noname 0.0296 6 N1 3.6765 2.5187 0.4585 N.3 1 noname -0.0561 7 C5 3.5813 3.6860 1.1652 C.2 1 noname 0.0875 8 N2 4.6958 4.1228 1.7882 N.2 1 noname -0.2426 9 N3 2.4750 4.4492 1.3572 N.2 1 noname -0.2486 10 C6 4.7898 5.2333 2.5651 C.2 1 noname 0.0437 11 C7 2.4807 5.6094 2.0871 C.2 1 noname 0.0374 12 N4 5.9675 5.3621 3.2076 N.3 1 noname -0.0920 13 C8 3.6527 6.0683 2.7348 C.2 1 noname -0.0149 14 C9 1.2806 6.3351 1.9680 C.2 1 noname 0.0559 15 C10 7.0274 6.1772 2.6550 C.3 1 noname 0.0281 16 C11 6.1520 4.4836 4.3391 C.3 1 noname 0.0281 17 O2 0.0596 5.7559 2.0674 O.3 1 noname -0.3536 18 C12 1.1745 7.6298 1.4500 C.2 1 noname 0.0182 19 C13 8.4328 5.5068 2.8322 C.3 1 noname 0.0599 20 C14 7.3248 3.5203 3.9882 C.3 1 noname 0.0599 21 C15 -0.8057 6.5871 1.4453 C.2 1 noname 0.0579 22 C16 -0.1384 7.7319 1.0485 C.2 1 noname 0.0093 23 O3 8.4225 4.0968 3.2148 O.3 1 noname -0.3786 24 C17 -2.1559 6.3312 1.2367 C.2 1 noname -0.0222 25 C18 -2.5997 5.0231 1.0822 C.2 1 noname -0.0039 26 C19 -3.0624 7.3836 1.1826 C.2 1 noname -0.0039 27 C20 -3.9499 4.7672 0.8735 C.2 1 noname 0.0408 28 C21 -4.4127 7.1278 0.9739 C.2 1 noname 0.0408 29 O4 -4.3809 3.4967 0.7235 O.3 1 noname -0.2650 30 C22 -4.8564 5.8196 0.8194 C.2 1 noname 0.0588 31 O5 -5.2931 8.1498 0.9214 O.3 1 noname -0.2650 32 C23 -4.7187 2.9584 1.9933 C.3 1 noname 0.0424 33 O6 -6.1678 5.5711 0.6168 O.3 1 noname -0.2651 34 C24 -5.7885 8.4153 2.2254 C.3 1 noname 0.0424 35 H1 3.0269 -0.5334 -0.0400 H 1 noname 0.0580 36 H2 3.1877 -0.2766 1.8235 H 1 noname 0.0580 37 H3 6.1876 1.4765 1.0105 H 1 noname 0.0580 38 H4 6.1630 0.6665 -0.6947 H 1 noname 0.0580 39 H5 2.1114 1.4604 -0.2418 H 1 noname 0.0459 40 H6 2.2485 1.7063 1.6250 H 1 noname 0.0459 41 H7 5.4337 3.2026 -0.3197 H 1 noname 0.0459 42 H8 4.4112 2.0200 -1.3780 H 1 noname 0.0459 43 H9 3.6776 6.9896 3.3167 H 1 noname 0.0679 44 H10 6.8146 6.2233 1.5870 H 1 noname 0.0459 45 H11 7.0175 7.0887 3.2526 H 1 noname 0.0459 46 H12 6.4640 5.1208 5.1666 H 1 noname 0.0459 47 H13 5.2358 3.8982 4.4175 H 1 noname 0.0459 48 H14 1.9479 8.3942 1.3753 H 1 noname 0.0652 49 H15 8.9089 5.5100 1.8516 H 1 noname 0.0580 50 H16 8.9150 6.0043 3.6736 H 1 noname 0.0580 51 H17 7.7882 3.2365 4.9332 H 1 noname 0.0580 52 H18 6.9128 2.7542 3.3315 H 1 noname 0.0580 53 H19 -0.5741 8.5734 0.5097 H 1 noname 0.0651 54 H20 -1.8888 4.1978 1.1246 H 1 noname 0.0658 55 H21 -2.7145 8.4094 1.3037 H 1 noname 0.0658 56 H22 -4.7050 1.8697 1.9417 H 1 noname 0.0535 57 H23 -3.9952 3.2961 2.7353 H 1 noname 0.0535 58 H24 -5.7153 3.2961 2.2776 H 1 noname 0.0535 59 H25 -6.6121 5.4869 1.4636 H 1 noname 0.2184 60 H26 -5.9835 7.4737 2.7387 H 1 noname 0.0535 61 H27 -5.0492 8.9880 2.7853 H 1 noname 0.0535 62 H28 -6.7131 8.9880 2.1532 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 21 22 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 31 1 35 28 30 1 36 29 32 1 37 30 33 1 38 31 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 13 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 22 53 1 58 25 54 1 59 26 55 1 60 32 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1