@MOLECULE 50315068 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 5.7865 8.7619 2.2186 O.2 1 noname -0.2544 2 C1 4.7087 9.3137 2.5289 C.2 1 noname 0.1202 3 N1 3.4929 8.5880 2.7245 N.3 1 noname -0.1234 4 N2 4.5860 10.7149 2.7174 N.3 1 noname -0.1232 5 C2 3.1228 7.5515 1.9197 C.2 1 noname -0.0027 6 C3 5.3886 11.6496 2.1536 C.2 1 noname -0.0049 7 C4 2.8426 7.7729 0.5348 C.2 1 noname -0.0217 8 C5 3.0911 6.2453 2.5181 C.2 1 noname -0.0217 9 C6 6.1336 12.4617 3.0767 C.2 1 noname -0.0197 10 C7 5.4209 11.8407 0.7354 C.2 1 noname -0.0197 11 C8 2.5841 6.6355 -0.2881 C.2 1 noname -0.0112 12 C9 2.8327 5.1207 1.6814 C.2 1 noname -0.0112 13 C10 6.8918 13.5382 2.5603 C.2 1 noname -0.0094 14 C11 6.1566 12.9285 0.2135 C.2 1 noname -0.0094 15 C12 2.5963 5.3166 0.2681 C.2 1 noname -0.0179 16 C13 6.8299 13.7632 1.1400 C.2 1 noname -0.0108 17 C14 2.3315 4.1775 -0.5919 C.2 1 noname 0.0825 18 C15 7.3671 14.9410 0.4603 C.2 1 noname 0.0145 19 N3 2.1563 2.9028 -0.1336 N.2 1 noname -0.2149 20 N4 2.1744 4.3781 -1.9421 N.2 1 noname -0.2363 21 O2 7.7741 14.9077 -0.7211 O.2 1 noname -0.2950 22 N5 7.3923 16.1534 1.2613 N.3 1 noname -0.0662 23 C16 1.8317 1.8690 -0.9829 C.2 1 noname 0.0996 24 C17 1.8538 3.3815 -2.8042 C.2 1 noname 0.0720 25 C18 8.1199 17.2132 0.5568 C.3 1 noname 0.0189 26 C19 6.1827 16.6943 1.9466 C.3 1 noname 0.0189 27 N6 1.6997 2.1460 -2.2935 N.2 1 noname -0.2227 28 N7 1.4193 0.6101 -0.6454 N.3 1 noname -0.0502 29 C20 1.5943 3.6513 -4.2314 C.3 1 noname 0.0868 30 C21 8.9846 17.7414 1.7300 C.3 1 noname 0.0113 31 C22 6.8454 17.3516 3.2058 C.3 1 noname 0.0113 32 C23 0.2312 0.3993 0.1267 C.3 1 noname 0.0412 33 C24 1.7459 -0.5896 -1.3831 C.3 1 noname 0.0412 34 C25 0.0834 4.0141 -4.4132 C.3 1 noname -0.0195 35 C26 2.0943 2.4901 -5.1609 C.3 1 noname -0.0195 36 N8 8.1875 18.0204 2.9765 N.3 1 noname -0.3037 37 C27 0.5313 -0.6637 1.2484 C.3 1 noname 0.0628 38 C28 -0.6507 -0.1677 -1.0184 C.3 1 noname -0.0332 39 C29 2.1503 -1.7215 -0.3663 C.3 1 noname 0.0628 40 C30 0.3507 -0.8292 -2.0153 C.3 1 noname -0.0332 41 C31 -0.2424 4.1671 -5.9274 C.3 1 noname 0.0474 42 C32 1.6138 2.7280 -6.6206 C.3 1 noname 0.0474 43 C33 9.0359 17.8259 4.1512 C.3 1 noname -0.0132 44 O3 1.1221 -1.8818 0.6729 O.3 1 noname -0.3780 45 O4 0.1834 2.9919 -6.6732 O.3 1 noname -0.3812 46 H1 2.8585 8.8212 3.4749 H 1 noname 0.1385 47 H2 3.8562 11.0830 3.3107 H 1 noname 0.1385 48 H3 2.8265 8.7801 0.1183 H 1 noname 0.0639 49 H4 3.2599 6.1100 3.5864 H 1 noname 0.0639 50 H5 6.1238 12.2648 4.1487 H 1 noname 0.0639 51 H6 4.8922 11.1665 0.0616 H 1 noname 0.0639 52 H7 2.3759 6.7751 -1.3489 H 1 noname 0.0630 53 H8 2.8161 4.1220 2.1177 H 1 noname 0.0630 54 H9 7.4925 14.1619 3.2224 H 1 noname 0.0631 55 H10 6.2029 13.1160 -0.8593 H 1 noname 0.0631 56 H11 8.7615 16.7457 -0.1902 H 1 noname 0.0449 57 H12 7.4020 17.9768 0.2575 H 1 noname 0.0449 58 H13 5.7572 17.4732 1.3140 H 1 noname 0.0449 59 H14 5.5680 15.8507 2.2605 H 1 noname 0.0449 60 H15 2.2037 4.5179 -4.4878 H 1 noname 0.0386 61 H16 9.6688 16.9363 1.9978 H 1 noname 0.0443 62 H17 9.3773 18.7082 1.4149 H 1 noname 0.0443 63 H18 6.1807 18.1610 3.5077 H 1 noname 0.0443 64 H19 7.0575 16.5345 3.8954 H 1 noname 0.0443 65 H20 -0.1493 1.2903 0.6262 H 1 noname 0.0496 66 H21 2.5715 -0.4820 -2.0865 H 1 noname 0.0496 67 H22 -0.4911 3.1598 -4.0552 H 1 noname 0.0297 68 H23 -0.0614 4.9958 -3.9622 H 1 noname 0.0297 69 H24 3.1826 2.5486 -5.1802 H 1 noname 0.0297 70 H25 1.6035 1.5790 -4.8185 H 1 noname 0.0297 71 H26 1.3028 -0.2503 1.8980 H 1 noname 0.0583 72 H27 -0.4235 -0.9794 1.6688 H 1 noname 0.0583 73 H28 -1.2710 -0.9585 -0.5964 H 1 noname 0.0284 74 H29 -1.1158 0.6774 -1.5259 H 1 noname 0.0284 75 H30 2.1594 -2.6667 -0.9091 H 1 noname 0.0583 76 H31 3.0432 -1.3882 0.1626 H 1 noname 0.0583 77 H32 0.3103 -0.2711 -2.9507 H 1 noname 0.0284 78 H33 0.1656 -1.9033 -2.0130 H 1 noname 0.0284 79 H34 -1.3272 4.1946 -6.0306 H 1 noname 0.0566 80 H35 0.3628 4.9869 -6.3143 H 1 noname 0.0566 81 H36 2.0857 3.6437 -6.9766 H 1 noname 0.0566 82 H37 1.7517 1.7955 -7.1679 H 1 noname 0.0566 83 H38 9.1667 16.7591 4.3323 H 1 noname 0.0394 84 H39 10.0083 18.2869 3.9775 H 1 noname 0.0394 85 H40 8.5653 18.2869 5.0196 H 1 noname 0.0394 @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 2 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 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 36 43 1 47 37 44 1 48 38 40 1 49 39 44 1 50 41 45 1 51 42 45 1 52 3 46 1 53 4 47 1 54 7 48 1 55 8 49 1 56 9 50 1 57 10 51 1 58 11 52 1 59 12 53 1 60 13 54 1 61 14 55 1 62 25 56 1 63 25 57 1 64 26 58 1 65 26 59 1 66 29 60 1 67 30 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 33 66 1 73 34 67 1 74 34 68 1 75 35 69 1 76 35 70 1 77 37 71 1 78 37 72 1 79 38 73 1 80 38 74 1 81 39 75 1 82 39 76 1 83 40 77 1 84 40 78 1 85 41 79 1 86 41 80 1 87 42 81 1 88 42 82 1 89 43 83 1 90 43 84 1 91 43 85 1 @SUBSTRUCTURE 1 noname 1