@MOLECULE 178284 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 6.1830 0.8429 -4.8071 O.2 1 noname -0.2885 2 C1 5.9458 2.0048 -4.4120 C.2 1 noname 0.0377 3 N1 6.6127 3.2027 -4.9259 N.3 1 noname -0.0628 4 C2 4.9548 2.3434 -3.3652 C.2 1 noname 0.0420 5 C3 5.9389 3.7444 -6.1259 C.3 1 noname 0.0351 6 C4 7.7634 3.7734 -4.3443 C.3 1 noname -0.0053 7 C5 3.8423 3.1163 -3.8171 C.2 1 noname 0.1075 8 C6 5.0341 1.9515 -1.9664 C.2 1 noname 0.0737 9 C7 4.5646 4.3833 -5.8124 C.3 1 noname 0.0843 10 O2 3.6182 3.5179 -5.1441 O.3 1 noname -0.2253 11 N2 2.8499 3.4014 -2.9263 N.2 1 noname -0.2069 12 N3 3.9676 2.3266 -1.2097 N.2 1 noname -0.2357 13 C8 6.0655 1.1674 -1.2805 C.2 1 noname -0.0274 14 C9 3.9434 4.9167 -7.1048 C.3 1 noname -0.0342 15 C10 4.8513 5.5203 -4.8296 C.3 1 noname -0.0342 16 C11 2.8663 3.0112 -1.6157 C.2 1 noname 0.1039 17 C12 5.9403 0.7383 0.1101 C.2 1 noname -0.0200 18 C13 7.2079 0.7664 -2.0256 C.2 1 noname -0.0200 19 N4 1.8453 3.2567 -0.7152 N.3 1 noname -0.0527 20 C14 6.9434 -0.0872 0.7076 C.2 1 noname -0.0248 21 C15 8.1960 -0.0434 -1.4425 C.2 1 noname -0.0248 22 C16 1.1533 4.5405 -0.7956 C.3 1 noname 0.0325 23 C17 1.5313 2.2517 0.3198 C.3 1 noname 0.0325 24 C18 8.0837 -0.4549 -0.0677 C.2 1 noname -0.0064 25 C19 0.4610 4.9347 0.5639 C.3 1 noname 0.0713 26 C20 0.7974 2.8807 1.5658 C.3 1 noname 0.0713 27 N5 9.1228 -1.1668 0.4955 N.3 1 noname -0.1242 28 O3 1.1536 4.2819 1.6586 O.3 1 noname -0.3721 29 C21 -0.9522 4.3369 0.6934 C.3 1 noname -0.0229 30 C22 -0.7285 2.9685 1.3734 C.3 1 noname -0.0229 31 C23 10.4734 -0.7998 0.1754 C.2 1 noname 0.1202 32 O4 10.6593 0.3422 -0.2974 O.2 1 noname -0.2544 33 N6 11.6164 -1.6250 0.3507 N.3 1 noname -0.1231 34 C24 12.8500 -1.3300 -0.1881 C.2 1 noname -0.0014 35 C25 13.8866 -2.1204 0.3894 C.2 1 noname -0.0005 36 C26 13.1101 -0.3490 -1.2246 C.2 1 noname -0.0005 37 C27 15.2175 -1.9170 -0.0704 C.2 1 noname 0.0047 38 C28 14.4591 -0.1824 -1.6569 C.2 1 noname 0.0047 39 N7 15.4230 -0.9698 -1.0547 N.2 1 noname -0.2542 40 H1 6.5871 4.5464 -6.4789 H 1 noname 0.0465 41 H2 5.7477 2.8789 -6.7604 H 1 noname 0.0465 42 H3 7.6802 3.7321 -3.2583 H 1 noname 0.0399 43 H4 8.6452 3.2173 -4.6626 H 1 noname 0.0399 44 H5 7.8543 4.8119 -4.6626 H 1 noname 0.0399 45 H6 3.6407 4.0802 -7.7347 H 1 noname 0.0260 46 H7 3.0714 5.5250 -6.8647 H 1 noname 0.0260 47 H8 4.6757 5.5250 -7.6358 H 1 noname 0.0260 48 H9 4.7580 5.1502 -3.8086 H 1 noname 0.0260 49 H10 5.8630 5.8928 -4.9900 H 1 noname 0.0260 50 H11 4.1371 6.3279 -4.9900 H 1 noname 0.0260 51 H12 5.0832 1.0395 0.7124 H 1 noname 0.0630 52 H13 7.3281 1.0851 -3.0610 H 1 noname 0.0630 53 H14 6.8405 -0.4305 1.7370 H 1 noname 0.0639 54 H15 9.0449 -0.3506 -2.0532 H 1 noname 0.0639 55 H16 1.9415 5.2689 -0.9862 H 1 noname 0.0462 56 H17 0.3653 4.3849 -1.5325 H 1 noname 0.0462 57 H18 0.8311 1.5664 -0.1579 H 1 noname 0.0462 58 H19 2.5006 1.8895 0.6624 H 1 noname 0.0462 59 H20 0.4797 6.0209 0.6534 H 1 noname 0.0616 60 H21 1.0844 2.3144 2.4518 H 1 noname 0.0616 61 H22 8.9025 -1.9295 1.1199 H 1 noname 0.1385 62 H23 -1.5180 4.9646 1.3818 H 1 noname 0.0294 63 H24 -1.3300 4.1533 -0.3125 H 1 noname 0.0294 64 H25 -1.0205 2.1918 0.6666 H 1 noname 0.0294 65 H26 -1.1873 3.0068 2.3614 H 1 noname 0.0294 66 H27 11.5477 -2.4747 0.8923 H 1 noname 0.1385 67 H28 13.6679 -2.8592 1.1604 H 1 noname 0.0655 68 H29 12.3125 0.2476 -1.6673 H 1 noname 0.0655 69 H30 16.0650 -2.4771 0.3247 H 1 noname 0.0839 70 H31 14.7468 0.5305 -2.4297 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 6 44 1 50 14 45 1 51 14 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 17 51 1 57 18 52 1 58 20 53 1 59 21 54 1 60 22 55 1 61 22 56 1 62 23 57 1 63 23 58 1 64 25 59 1 65 26 60 1 66 27 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 71 33 66 1 72 35 67 1 73 36 68 1 74 37 69 1 75 38 70 1 @SUBSTRUCTURE 1 noname 1