@MOLECULE 50308147 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9883 0.4822 -14.7867 O.2 1 noname -0.2544 2 C1 -0.8144 1.5810 -14.2167 C.2 1 noname 0.1200 3 N1 0.1648 1.7191 -13.3124 N.3 1 noname -0.1234 4 N2 -1.6071 2.6208 -14.5099 N.3 1 noname -0.1263 5 C2 0.9575 0.6793 -13.0191 C.2 1 noname -0.0025 6 C3 -2.5863 2.4827 -15.4142 C.2 1 noname -0.0204 7 C4 0.4140 -0.6412 -13.1261 C.2 1 noname -0.0216 8 C5 2.3047 0.9448 -12.6148 C.2 1 noname -0.0216 9 C6 -3.4086 3.5613 -15.7184 C.2 1 noname -0.0309 10 C7 -2.7796 1.2609 -16.0481 C.2 1 noname -0.0309 11 C8 1.2639 -1.7451 -12.8148 C.2 1 noname -0.0110 12 C9 3.1430 -0.1638 -12.3068 C.2 1 noname -0.0110 13 C10 -4.4243 3.4181 -16.6565 C.2 1 noname -0.0417 14 C11 -3.7953 1.1177 -16.9862 C.2 1 noname -0.0417 15 C12 2.6315 -1.5058 -12.4088 C.2 1 noname -0.0178 16 C13 -4.6176 2.1963 -17.2904 C.2 1 noname -0.0423 17 C14 3.5020 -2.5830 -12.1035 C.2 1 noname 0.0802 18 C15 -5.6845 2.0458 -18.2757 C.3 1 noname 0.0683 19 N3 4.7828 -2.3921 -11.7034 N.2 1 noname -0.2427 20 N4 3.0674 -3.8638 -12.1782 N.2 1 noname -0.2427 21 O2 -6.8748 1.6270 -17.6243 O.3 1 noname -0.3915 22 C16 5.6195 -3.4111 -11.3810 C.2 1 noname 0.0970 23 C17 3.8496 -4.9316 -11.8622 C.2 1 noname 0.0970 24 N5 5.1460 -4.6923 -11.4797 N.2 1 noname -0.2297 25 N6 6.8843 -3.0701 -10.9814 N.3 1 noname -0.0538 26 N7 3.2613 -6.1841 -11.9483 N.3 1 noname -0.0538 27 C18 8.0389 -3.6138 -11.6668 C.3 1 noname 0.0296 28 C19 7.0418 -2.0049 -10.0134 C.3 1 noname 0.0296 29 C20 3.8565 -7.2641 -12.7187 C.3 1 noname 0.0296 30 C21 1.9391 -6.3889 -11.3778 C.3 1 noname 0.0296 31 C22 9.0613 -2.4880 -12.0488 C.3 1 noname 0.0600 32 C23 7.7008 -0.7905 -10.7433 C.3 1 noname 0.0600 33 C24 2.8224 -8.0256 -13.6257 C.3 1 noname 0.0600 34 C25 0.9130 -6.7075 -12.5099 C.3 1 noname 0.0600 35 O3 8.5120 -1.1372 -11.9159 O.3 1 noname -0.3786 36 O4 1.4728 -7.4539 -13.6525 O.3 1 noname -0.3786 37 H1 0.3053 2.6069 -12.8518 H 1 noname 0.1385 38 H2 -1.4666 3.5086 -14.0493 H 1 noname 0.1385 39 H3 -0.6186 -0.8018 -13.4360 H 1 noname 0.0639 40 H4 2.6824 1.9647 -12.5434 H 1 noname 0.0639 41 H5 -3.2569 4.5195 -15.2214 H 1 noname 0.0639 42 H6 -2.1348 0.4151 -15.8096 H 1 noname 0.0639 43 H7 0.8726 -2.7599 -12.8863 H 1 noname 0.0630 44 H8 4.1720 0.0142 -11.9943 H 1 noname 0.0630 45 H9 -5.0691 4.2639 -16.8950 H 1 noname 0.0626 46 H10 -3.9470 0.1595 -17.4832 H 1 noname 0.0626 47 H11 -5.8906 3.0357 -18.6827 H 1 noname 0.0614 48 H12 -5.3974 1.2317 -18.9413 H 1 noname 0.0614 49 H13 -6.7514 1.6705 -16.6733 H 1 noname 0.2105 50 H14 8.5184 -4.2644 -10.9354 H 1 noname 0.0459 51 H15 7.6439 -4.0325 -12.5924 H 1 noname 0.0459 52 H16 6.0322 -1.7209 -9.7163 H 1 noname 0.0459 53 H17 7.7436 -2.3805 -9.2688 H 1 noname 0.0459 54 H18 4.5662 -6.7673 -13.3802 H 1 noname 0.0459 55 H19 4.2128 -7.9694 -11.9680 H 1 noname 0.0459 56 H20 2.0290 -7.2744 -10.7486 H 1 noname 0.0459 57 H21 1.6630 -5.4317 -10.9354 H 1 noname 0.0459 58 H22 9.8725 -2.5284 -11.3219 H 1 noname 0.0580 59 H23 9.2764 -2.5946 -13.1121 H 1 noname 0.0580 60 H24 6.8880 -0.1864 -11.1466 H 1 noname 0.0580 61 H25 8.4117 -0.3505 -10.0440 H 1 noname 0.0580 62 H26 3.1722 -7.9299 -14.6536 H 1 noname 0.0580 63 H27 2.6839 -9.0137 -13.1869 H 1 noname 0.0580 64 H28 0.1700 -7.3797 -12.0808 H 1 noname 0.0580 65 H29 0.6037 -5.7513 -12.9321 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 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 25 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 35 1 39 33 36 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 18 47 1 52 18 48 1 53 21 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1