@MOLECULE 178387 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 5.5668 1.7518 -3.4857 O.2 1 noname -0.2882 2 C1 5.7425 2.5302 -4.4478 C.2 1 noname 0.0389 3 N1 7.0518 2.8626 -4.9981 N.3 1 noname -0.0590 4 C2 4.6472 3.2217 -5.1613 C.2 1 noname 0.0420 5 C3 7.4857 1.9175 -6.0334 C.3 1 noname 0.0355 6 C4 7.8170 3.9709 -4.5807 C.3 1 noname 0.0297 7 C5 4.4937 2.8393 -6.5365 C.2 1 noname 0.1076 8 C6 3.7538 4.2119 -4.5923 C.2 1 noname 0.0738 9 C7 6.6771 2.0250 -7.3457 C.3 1 noname 0.0843 10 C8 7.4628 5.1873 -5.4386 C.3 1 noname 0.0595 11 O2 5.2502 1.8539 -7.1941 O.3 1 noname -0.2253 12 N2 3.4582 3.3801 -7.2435 N.2 1 noname -0.2069 13 N3 2.7869 4.6639 -5.4294 N.2 1 noname -0.2356 14 C9 3.7205 4.7428 -3.2222 C.2 1 noname -0.0273 15 C10 7.2083 1.0071 -8.3569 C.3 1 noname -0.0342 16 C11 6.8766 3.4576 -7.8445 C.3 1 noname -0.0342 17 O3 8.2333 6.3035 -5.0183 O.3 1 noname -0.3832 18 C12 2.5755 4.2872 -6.7210 C.2 1 noname 0.1040 19 C13 2.6791 5.6526 -2.7470 C.2 1 noname -0.0200 20 C14 4.7233 4.2915 -2.3219 C.2 1 noname -0.0200 21 C15 7.9046 7.4324 -5.8145 C.3 1 noname 0.0356 22 N4 1.4995 4.8094 -7.4172 N.3 1 noname -0.0527 23 C16 2.6887 6.1017 -1.3933 C.2 1 noname -0.0248 24 C17 4.7339 4.7313 -0.9887 C.2 1 noname -0.0248 25 C18 1.6764 5.1078 -8.8342 C.3 1 noname 0.0325 26 C19 0.2430 5.0912 -6.6972 C.3 1 noname 0.0325 27 C20 3.7431 5.6649 -0.5363 C.2 1 noname -0.0064 28 C21 0.6472 6.1842 -9.3507 C.3 1 noname 0.0713 29 C22 -0.6420 6.1684 -7.4346 C.3 1 noname 0.0713 30 N5 3.8949 6.1761 0.7379 N.3 1 noname -0.1234 31 O4 0.2216 7.0103 -8.2366 O.3 1 noname -0.3721 32 C23 -0.6857 5.5526 -9.7935 C.3 1 noname -0.0229 33 C24 -1.5514 5.5524 -8.5147 C.3 1 noname -0.0229 34 C25 5.1787 6.6322 1.2142 C.2 1 noname 0.1272 35 O5 6.1195 6.8412 0.4183 O.2 1 noname -0.2530 36 N6 5.3472 6.8383 2.6120 N.3 1 noname -0.0875 37 C26 6.4286 6.4693 3.3856 C.2 1 noname 0.1027 38 N7 6.6150 6.9665 4.6160 N.2 1 noname -0.1239 39 C27 7.5141 5.6516 3.0705 C.2 1 noname 0.0775 40 O6 7.7722 6.5637 5.0696 O.3 1 noname -0.3086 41 C28 8.3653 5.7599 4.1622 C.2 1 noname 0.0970 42 H1 8.5095 2.2090 -6.2679 H 1 noname 0.0465 43 H2 7.2818 0.9314 -5.6161 H 1 noname 0.0465 44 H3 7.4989 4.1724 -3.5578 H 1 noname 0.0459 45 H4 8.8526 3.7003 -4.7861 H 1 noname 0.0459 46 H5 7.7802 4.9832 -6.4612 H 1 noname 0.0579 47 H6 6.4264 5.4553 -5.2329 H 1 noname 0.0579 48 H7 7.6487 0.1632 -7.8258 H 1 noname 0.0260 49 H8 6.3883 0.6547 -8.9826 H 1 noname 0.0260 50 H9 7.9663 1.4782 -8.9826 H 1 noname 0.0260 51 H10 6.9701 4.1297 -6.9914 H 1 noname 0.0260 52 H11 7.7823 3.5092 -8.4487 H 1 noname 0.0260 53 H12 6.0194 3.7546 -8.4487 H 1 noname 0.0260 54 H13 1.8865 6.0002 -3.4096 H 1 noname 0.0630 55 H14 5.4946 3.5988 -2.6586 H 1 noname 0.0630 56 H15 7.6594 8.2745 -5.1673 H 1 noname 0.0529 57 H16 8.7555 7.6935 -6.4437 H 1 noname 0.0529 58 H17 7.0466 7.1958 -6.4437 H 1 noname 0.0529 59 H18 1.9070 6.7643 -1.0216 H 1 noname 0.0639 60 H19 5.5014 4.3527 -0.3136 H 1 noname 0.0639 61 H20 2.6725 5.5449 -8.9032 H 1 noname 0.0462 62 H21 1.4561 4.1702 -9.3446 H 1 noname 0.0462 63 H22 -0.3073 4.1505 -6.7146 H 1 noname 0.0462 64 H23 0.5554 5.5224 -5.7461 H 1 noname 0.0462 65 H24 1.1292 6.7671 -10.1355 H 1 noname 0.0616 66 H25 -1.1947 6.7290 -6.6807 H 1 noname 0.0616 67 H26 3.0700 6.2162 1.3192 H 1 noname 0.1385 68 H27 -1.1511 6.2261 -10.5132 H 1 noname 0.0294 69 H28 -0.4893 4.5155 -10.0655 H 1 noname 0.0294 70 H29 -1.7405 4.5149 -8.2389 H 1 noname 0.0294 71 H30 -2.3864 6.2343 -8.6758 H 1 noname 0.0294 72 H31 4.6075 7.3042 3.1179 H 1 noname 0.1401 73 H32 7.6642 5.0581 2.1687 H 1 noname 0.0679 74 H33 9.3409 5.2900 4.2867 H 1 noname 0.0925 @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 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 29 31 1 37 30 34 1 38 32 33 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 38 40 1 45 39 41 2 46 40 41 1 47 5 42 1 48 5 43 1 49 6 44 1 50 6 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 19 54 1 60 20 55 1 61 21 56 1 62 21 57 1 63 21 58 1 64 23 59 1 65 24 60 1 66 25 61 1 67 25 62 1 68 26 63 1 69 26 64 1 70 28 65 1 71 29 66 1 72 30 67 1 73 32 68 1 74 32 69 1 75 33 70 1 76 33 71 1 77 36 72 1 78 39 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1