@MOLECULE 178236 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 8.4845 3.6235 -7.7545 O.2 1 noname -0.2885 2 C1 7.2742 3.8512 -7.9688 C.2 1 noname 0.0377 3 N1 6.1730 3.0678 -7.4009 N.3 1 noname -0.0628 4 C2 6.7707 4.9464 -8.8287 C.2 1 noname 0.0420 5 C3 5.7679 3.5613 -6.0657 C.3 1 noname 0.0351 6 C4 5.5699 1.9716 -8.0511 C.3 1 noname -0.0053 7 C5 6.0278 5.9561 -8.1443 C.2 1 noname 0.1075 8 C6 6.9795 5.0599 -10.2631 C.2 1 noname 0.0737 9 C7 5.0511 4.9318 -6.1192 C.3 1 noname 0.0843 10 O2 5.7943 5.9938 -6.7614 O.3 1 noname -0.2253 11 N2 5.5994 7.0353 -8.8584 N.2 1 noname -0.2069 12 N3 6.4770 6.1929 -10.8237 N.2 1 noname -0.2357 13 C8 7.6993 4.1590 -11.1674 C.2 1 noname -0.0273 14 C9 4.6677 5.3624 -4.7020 C.3 1 noname -0.0342 15 C10 3.8075 4.7152 -6.9838 C.3 1 noname -0.0342 16 C11 5.8172 7.2004 -10.1980 C.2 1 noname 0.1039 17 C12 7.9356 4.4835 -12.5713 C.2 1 noname -0.0200 18 C13 8.2302 2.9528 -10.6354 C.2 1 noname -0.0200 19 N4 5.4261 8.3123 -10.9227 N.3 1 noname -0.0527 20 C14 8.7139 3.6105 -13.3950 C.2 1 noname -0.0248 21 C15 8.9929 2.0915 -11.4429 C.2 1 noname -0.0248 22 C16 4.1429 8.9272 -10.5946 C.3 1 noname 0.0325 23 C17 6.2788 8.7994 -12.0249 C.3 1 noname 0.0325 24 C18 9.2202 2.4034 -12.8286 C.2 1 noname -0.0064 25 C19 3.5548 9.7634 -11.7937 C.3 1 noname 0.0713 26 C20 5.4716 9.6519 -13.0779 C.3 1 noname 0.0713 27 N5 9.8936 1.4829 -13.6077 N.3 1 noname -0.1235 28 O3 4.0820 9.2438 -13.0411 O.3 1 noname -0.3721 29 C21 4.0861 11.2086 -11.8125 C.3 1 noname -0.0229 30 C22 5.3614 11.1362 -12.6806 C.3 1 noname -0.0229 31 C23 9.6009 0.0830 -13.4423 C.2 1 noname 0.1259 32 O4 8.5118 -0.2086 -12.9026 O.2 1 noname -0.2531 33 N6 10.4358 -0.9992 -13.8361 N.3 1 noname -0.0977 34 C24 10.2384 -2.2921 -13.4202 C.2 1 noname 0.0466 35 N7 10.9317 -3.2232 -14.1596 N.2 1 noname -0.2441 36 C25 9.4128 -2.7251 -12.3195 C.2 1 noname 0.0271 37 C26 10.8976 -4.5818 -13.9413 C.2 1 noname 0.0125 38 C27 9.3615 -4.1264 -12.0671 C.2 1 noname 0.0264 39 C28 10.0927 -5.0536 -12.8688 C.2 1 noname 0.0006 40 O5 8.6053 -4.5869 -11.0481 O.3 1 noname -0.2738 41 C29 7.2931 -4.8590 -11.5178 C.3 1 noname 0.0423 42 H1 5.0383 2.8371 -5.7032 H 1 noname 0.0465 43 H2 6.7007 3.7136 -5.5228 H 1 noname 0.0465 44 H3 5.1861 1.2739 -7.3067 H 1 noname 0.0399 45 H4 4.7489 2.3257 -8.6745 H 1 noname 0.0399 46 H5 6.3085 1.4677 -8.6745 H 1 noname 0.0399 47 H6 4.5011 4.4786 -4.0862 H 1 noname 0.0260 48 H7 5.4735 5.9578 -4.2726 H 1 noname 0.0260 49 H8 3.7553 5.9578 -4.7374 H 1 noname 0.0260 50 H9 2.9401 4.5641 -6.3413 H 1 noname 0.0260 51 H10 3.6456 5.5904 -7.6131 H 1 noname 0.0260 52 H11 3.9510 3.8368 -7.6131 H 1 noname 0.0260 53 H12 7.5244 5.3919 -13.0115 H 1 noname 0.0630 54 H13 8.0500 2.6846 -9.5944 H 1 noname 0.0630 55 H14 8.9176 3.8607 -14.4361 H 1 noname 0.0639 56 H15 9.4059 1.1868 -10.9968 H 1 noname 0.0639 57 H16 3.4703 8.0878 -10.4183 H 1 noname 0.0462 58 H17 4.3678 9.6242 -9.7873 H 1 noname 0.0462 59 H18 6.9980 9.4663 -11.5494 H 1 noname 0.0462 60 H19 6.6237 7.8982 -12.5320 H 1 noname 0.0462 61 H20 2.4673 9.7042 -11.7493 H 1 noname 0.0616 62 H21 5.9276 9.5047 -14.0570 H 1 noname 0.0616 63 H22 10.5743 1.8207 -14.2730 H 1 noname 0.1385 64 H23 3.3572 11.8249 -12.3388 H 1 noname 0.0294 65 H24 4.3863 11.4667 -10.7970 H 1 noname 0.0294 66 H25 6.2134 11.3749 -12.0440 H 1 noname 0.0294 67 H26 5.1813 11.7117 -13.5885 H 1 noname 0.0294 68 H27 11.2205 -0.8391 -14.4515 H 1 noname 0.1400 69 H28 8.8509 -2.0226 -11.7039 H 1 noname 0.0683 70 H29 11.4759 -5.2471 -14.5823 H 1 noname 0.0840 71 H30 10.0364 -6.1223 -12.6620 H 1 noname 0.0666 72 H31 6.6245 -4.9976 -10.6681 H 1 noname 0.0535 73 H32 6.9431 -4.0226 -12.1229 H 1 noname 0.0535 74 H33 7.3045 -5.7655 -12.1229 H 1 noname 0.0535 @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 40 1 45 38 39 1 46 40 41 1 47 5 42 1 48 5 43 1 49 6 44 1 50 6 45 1 51 6 46 1 52 14 47 1 53 14 48 1 54 14 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 17 53 1 59 18 54 1 60 20 55 1 61 21 56 1 62 22 57 1 63 22 58 1 64 23 59 1 65 23 60 1 66 25 61 1 67 26 62 1 68 27 63 1 69 29 64 1 70 29 65 1 71 30 66 1 72 30 67 1 73 33 68 1 74 36 69 1 75 37 70 1 76 39 71 1 77 41 72 1 78 41 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1