@MOLECULE 50300068 76 82 1 SMALL USER_CHARGES @ATOM 1 O1 1.0562 6.4591 -9.8728 O.2 1 noname -0.2749 2 C1 1.4042 5.6141 -9.0198 C.2 1 noname 0.0375 3 N1 0.6510 4.5262 -8.8084 N.3 1 noname -0.1344 4 N2 2.5303 5.7963 -8.3168 N.3 1 noname -0.0607 5 C2 1.0240 3.6204 -7.8941 C.2 1 noname -0.0033 6 C3 2.9807 7.1019 -8.0328 C.3 1 noname -0.0076 7 C4 2.4202 3.4444 -7.6373 C.2 1 noname -0.0222 8 C5 0.0078 2.8734 -7.2190 C.2 1 noname -0.0222 9 C6 2.8064 2.4767 -6.6612 C.2 1 noname -0.0118 10 C7 0.4137 1.9110 -6.2463 C.2 1 noname -0.0118 11 C8 1.8132 1.6999 -5.9555 C.2 1 noname -0.0184 12 C9 2.2063 0.7390 -4.9678 C.2 1 noname 0.0746 13 N3 1.2897 0.0535 -4.2108 N.2 1 noname -0.2582 14 N4 3.5244 0.4796 -4.7143 N.2 1 noname -0.2427 15 C10 1.5758 -0.8463 -3.2154 C.2 1 noname 0.0577 16 C11 3.8851 -0.4068 -3.7656 C.2 1 noname 0.1132 17 N5 0.5595 -1.3929 -2.4515 N.3 1 noname -0.0864 18 C12 2.9576 -1.0810 -3.0008 C.2 1 noname -0.0166 19 N6 5.0960 -0.8035 -3.3514 N.3 1 noname 0.0477 20 C13 -0.5745 -0.5161 -2.1251 C.3 1 noname 0.0310 21 C14 0.6661 -2.7660 -1.9352 C.3 1 noname 0.0310 22 C15 3.6791 -1.8611 -2.1072 C.2 1 noname 0.0335 23 N7 4.9738 -1.6366 -2.3664 N.2 1 noname -0.2883 24 C16 6.3042 -0.3644 -3.9375 C.3 1 noname -0.0043 25 C17 -1.3251 -0.9778 -0.8271 C.3 1 noname 0.0713 26 C18 -0.1610 -2.9616 -0.6138 C.3 1 noname 0.0713 27 C19 6.5110 1.0834 -3.3480 C.3 1 noname -0.0195 28 C20 7.4573 -1.4514 -3.8529 C.3 1 noname -0.0195 29 O2 -0.3831 -1.6776 0.0248 O.3 1 noname -0.3721 30 C21 -2.3640 -2.0714 -1.1411 C.3 1 noname -0.0229 31 C22 -1.5996 -3.3973 -0.9341 C.3 1 noname -0.0229 32 C23 8.0087 1.3173 -3.0631 C.3 1 noname 0.0004 33 C24 8.2583 -1.2682 -2.5403 C.3 1 noname 0.0004 34 N8 8.6948 0.1606 -2.3467 N.3 1 noname -0.2988 35 C25 9.0039 0.4295 -0.9145 C.3 1 noname 0.0249 36 C26 9.9210 1.5739 -0.6166 C.2 1 noname -0.0138 37 C27 10.1256 2.0027 0.7273 C.2 1 noname 0.0056 38 C28 10.5364 2.3476 -1.6471 C.2 1 noname -0.0329 39 N9 10.8634 3.1493 0.9380 N.2 1 noname -0.2519 40 C29 11.2841 3.5299 -1.4180 C.2 1 noname -0.0244 41 C30 11.4185 3.9165 -0.0639 C.2 1 noname -0.0025 42 H1 -0.1978 4.3889 -9.3383 H 1 noname 0.1384 43 H2 3.0263 4.9719 -8.0095 H 1 noname 0.1320 44 H3 3.0292 7.2426 -6.9530 H 1 noname 0.0397 45 H4 3.9718 7.2460 -8.4628 H 1 noname 0.0397 46 H5 2.2891 7.8264 -8.4628 H 1 noname 0.0397 47 H6 3.1685 4.0310 -8.1703 H 1 noname 0.0639 48 H7 -1.0475 3.0332 -7.4399 H 1 noname 0.0639 49 H8 3.8663 2.3300 -6.4535 H 1 noname 0.0630 50 H9 -0.3490 1.3344 -5.7229 H 1 noname 0.0630 51 H10 -0.1280 0.4557 -1.9148 H 1 noname 0.0462 52 H11 -1.2671 -0.6287 -2.9592 H 1 noname 0.0462 53 H12 0.2102 -3.3924 -2.7018 H 1 noname 0.0462 54 H13 1.7191 -2.8922 -1.6833 H 1 noname 0.0462 55 H14 3.2964 -2.5316 -1.3377 H 1 noname 0.0865 56 H15 6.1742 -0.2972 -5.0176 H 1 noname 0.0528 57 H16 -1.7524 -0.1069 -0.3301 H 1 noname 0.0616 58 H17 0.3828 -3.6428 0.0408 H 1 noname 0.0616 59 H18 6.2329 1.7909 -4.1292 H 1 noname 0.0299 60 H19 6.0065 1.1119 -2.3822 H 1 noname 0.0299 61 H20 6.9746 -2.4262 -3.7825 H 1 noname 0.0299 62 H21 8.1528 -1.2451 -4.6664 H 1 noname 0.0299 63 H22 -3.1468 -2.0147 -0.3847 H 1 noname 0.0294 64 H23 -2.6205 -1.9943 -2.1976 H 1 noname 0.0294 65 H24 -1.5827 -3.9271 -1.8865 H 1 noname 0.0294 66 H25 -2.0054 -3.8837 -0.0471 H 1 noname 0.0294 67 H26 8.4928 1.3858 -4.0373 H 1 noname 0.0431 68 H27 8.0552 2.1582 -2.3710 H 1 noname 0.0431 69 H28 7.5726 -1.4823 -1.7205 H 1 noname 0.0431 70 H29 9.1760 -1.8464 -2.6483 H 1 noname 0.0431 71 H30 8.0490 0.7042 -0.4664 H 1 noname 0.0481 72 H31 9.5329 -0.4584 -0.5683 H 1 noname 0.0481 73 H32 9.7230 1.4608 1.5830 H 1 noname 0.0842 74 H33 10.4279 2.0129 -2.6787 H 1 noname 0.0627 75 H34 11.7273 4.1050 -2.2310 H 1 noname 0.0638 76 H35 11.9594 4.8216 0.2124 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 32 34 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 37 39 1 45 38 40 2 46 39 41 2 47 40 41 1 48 3 42 1 49 4 43 1 50 6 44 1 51 6 45 1 52 6 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 20 51 1 58 20 52 1 59 21 53 1 60 21 54 1 61 22 55 1 62 24 56 1 63 25 57 1 64 26 58 1 65 27 59 1 66 27 60 1 67 28 61 1 68 28 62 1 69 30 63 1 70 30 64 1 71 31 65 1 72 31 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 33 70 1 77 35 71 1 78 35 72 1 79 37 73 1 80 38 74 1 81 40 75 1 82 41 76 1 @SUBSTRUCTURE 1 noname 1