@MOLECULE 174435 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 4.5751 4.1723 -0.2433 O.2 1 noname -0.2763 2 C1 5.1768 3.5294 0.6440 C.2 1 noname 0.0914 3 N1 6.5662 3.3165 0.5802 N.3 1 noname -0.1075 4 C2 4.4801 2.9782 1.7692 C.2 1 noname -0.0014 5 C3 7.3842 4.1115 -0.1558 C.2 1 noname 0.0517 6 C4 3.1753 2.5199 1.4827 C.2 1 noname 0.0144 7 C5 5.0347 2.9428 3.0901 C.2 1 noname -0.0026 8 N2 8.7060 3.8829 -0.2382 N.2 1 noname -0.2919 9 C6 7.0533 5.2690 -0.8868 C.2 1 noname 0.0211 10 C7 2.3934 1.9832 2.5456 C.2 1 noname -0.0132 11 C8 4.2937 2.3964 4.1688 C.2 1 noname -0.0365 12 N3 9.2135 4.9279 -0.8085 N.3 1 noname -0.0288 13 C9 8.2826 5.8076 -1.1989 C.2 1 noname -0.0681 14 C10 1.0659 1.5603 2.2540 C.2 1 noname 0.0304 15 C11 2.9883 1.9242 3.8634 C.2 1 noname -0.0114 16 N4 0.7466 1.1223 0.9797 N.2 1 noname -0.2025 17 C12 0.0455 1.6323 3.2418 C.2 1 noname -0.0085 18 C13 -0.5059 0.7520 0.5956 C.2 1 noname 0.0516 19 C14 -1.2524 1.2538 2.9013 C.2 1 noname -0.0132 20 N5 -0.8077 0.3840 -0.6939 N.2 1 noname -0.2299 21 C15 -1.5315 0.8025 1.5813 C.2 1 noname -0.0101 22 C16 -2.0759 0.0262 -1.0607 C.2 1 noname 0.0954 23 C17 -2.8191 0.4340 1.1714 C.2 1 noname 0.0568 24 N6 -3.0236 0.0531 -0.1028 N.2 1 noname -0.2366 25 N7 -2.5216 -0.3134 -2.3227 N.3 1 noname -0.0528 26 N8 -3.9516 0.5163 1.9004 N.3 1 noname -0.0852 27 C18 -2.1145 0.4895 -3.4644 C.3 1 noname 0.0380 28 C19 -3.5413 -1.3542 -2.4584 C.3 1 noname 0.0299 29 C20 -4.3507 -0.6098 2.7243 C.3 1 noname 0.0365 30 C21 -4.7538 1.6901 1.6359 C.3 1 noname 0.0284 31 C22 -3.3253 0.8388 -4.3935 C.3 1 noname 0.0625 32 C23 -1.0529 -0.2162 -4.3245 C.3 1 noname -0.0468 33 C24 -4.8004 -0.7816 -3.1799 C.3 1 noname 0.0600 34 C25 -5.9015 -0.7439 2.7705 C.3 1 noname 0.0625 35 C26 -3.8181 -0.4929 4.1638 C.3 1 noname -0.0469 36 C27 -6.0974 1.1599 1.0720 C.3 1 noname 0.0599 37 O2 -4.6197 0.5300 -3.7965 O.3 1 noname -0.3783 38 O3 -6.5904 -0.0876 1.6604 O.3 1 noname -0.3783 39 H1 6.9971 2.5565 1.0870 H 1 noname 0.1390 40 H2 2.7819 2.5789 0.4679 H 1 noname 0.0637 41 H3 6.0337 3.3369 3.2769 H 1 noname 0.0630 42 H4 6.0703 5.6590 -1.1507 H 1 noname 0.0670 43 H5 4.7047 2.3425 5.1769 H 1 noname 0.0623 44 H6 10.2093 5.0424 -0.9331 H 1 noname 0.1747 45 H7 8.4846 6.7674 -1.6744 H 1 noname 0.0807 46 H8 2.4129 1.4939 4.6831 H 1 noname 0.0629 47 H9 0.2571 1.9757 4.2544 H 1 noname 0.0645 48 H10 -2.0371 1.3099 3.6557 H 1 noname 0.0632 49 H11 -1.6933 1.3671 -2.9740 H 1 noname 0.0493 50 H12 -3.1012 -2.1103 -3.1085 H 1 noname 0.0459 51 H13 -3.8310 -1.6129 -1.4400 H 1 noname 0.0459 52 H14 -3.8794 -1.4537 2.2206 H 1 noname 0.0492 53 H15 -4.9417 2.1599 2.6013 H 1 noname 0.0459 54 H16 -4.2404 2.2448 0.8506 H 1 noname 0.0459 55 H17 -3.3333 1.9212 -4.5214 H 1 noname 0.0582 56 H18 -3.2627 0.1875 -5.2652 H 1 noname 0.0582 57 H19 -0.3234 -0.7011 -3.6759 H 1 noname 0.0247 58 H20 -1.5341 -0.9650 -4.9537 H 1 noname 0.0247 59 H21 -0.5488 0.5174 -4.9537 H 1 noname 0.0247 60 H22 -5.0128 -1.4449 -4.0183 H 1 noname 0.0580 61 H23 -5.5557 -0.6148 -2.4119 H 1 noname 0.0580 62 H24 -6.1332 -1.8021 2.6495 H 1 noname 0.0582 63 H25 -6.2410 -0.2096 3.6578 H 1 noname 0.0582 64 H26 -3.6653 -1.4900 4.5767 H 1 noname 0.0247 65 H27 -2.8712 0.0470 4.1582 H 1 noname 0.0247 66 H28 -4.5406 0.0470 4.7758 H 1 noname 0.0247 67 H29 -6.8560 1.8977 1.3336 H 1 noname 0.0580 68 H30 -5.9177 0.9103 0.0263 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 11 15 1 16 12 13 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 3 39 1 45 6 40 1 46 7 41 1 47 9 42 1 48 11 43 1 49 12 44 1 50 13 45 1 51 15 46 1 52 17 47 1 53 19 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 69 35 64 1 70 35 65 1 71 35 66 1 72 36 67 1 73 36 68 1 @SUBSTRUCTURE 1 noname 1