@MOLECULE DB03170 79 81 1 SMALL USER_CHARGES @ATOM 1 S1 13.9543 -0.3270 13.4568 S.3 1 noname -0.1779 2 C1 13.5784 1.4238 13.2740 C.3 1 noname 0.0033 3 C2 12.8605 1.6550 11.9428 C.3 1 noname 0.0115 4 N1 12.5660 3.0264 11.7996 N.3 1 noname -0.0795 5 C3 11.9342 3.4650 10.7023 C.2 1 noname 0.0380 6 O1 12.0874 2.8708 9.6133 O.2 1 noname -0.2965 7 C4 11.0669 4.6370 10.7787 C.3 1 noname 0.0342 8 C5 10.4733 4.9230 9.3979 C.3 1 noname 0.0110 9 N2 9.6357 6.0549 9.4716 N.3 1 noname -0.0705 10 C6 9.0039 6.4935 8.3743 C.2 1 noname 0.0521 11 O2 9.5186 6.3257 7.2477 O.2 1 noname -0.2866 12 C7 7.7143 7.1673 8.4948 C.3 1 noname 0.1345 13 O3 6.7772 6.2908 9.1029 O.3 1 noname -0.3831 14 C8 7.2141 7.5635 7.1042 C.3 1 noname 0.0236 15 C9 5.8626 8.2697 7.2304 C.3 1 noname 0.0706 16 C10 8.2238 8.5080 6.4489 C.3 1 noname -0.0547 17 C11 7.0555 6.3091 6.2427 C.3 1 noname -0.0547 18 O4 5.3984 8.6374 5.9398 O.3 1 noname -0.1470 19 P1 4.0381 9.3481 6.0668 P 1 noname 0.0666 20 O5 3.5673 9.7210 4.7580 O.2 1 noname -0.1857 21 O6 3.0218 8.3975 6.7263 O.3 1 noname -0.0271 22 O7 4.1977 10.6108 6.9339 O.3 1 noname -0.1576 23 P2 1.6616 9.1083 6.8534 P 1 noname 0.0671 24 O8 0.7113 8.2194 7.4701 O.2 1 noname -0.1856 25 O9 1.1581 9.5071 5.4537 O.3 1 noname -0.1456 26 O10 1.8211 10.3709 7.7205 O.3 1 noname -0.1575 27 C12 -0.0962 10.1624 5.5708 C.3 1 noname 0.0915 28 C13 -0.5964 10.5586 4.1802 C.3 1 noname 0.1130 29 O11 -0.7422 9.4052 3.3880 O.3 1 noname -0.3483 30 C14 -1.9803 11.2005 4.2997 C.3 1 noname 0.1127 31 C15 -1.6823 9.8181 2.4110 C.3 1 noname 0.1590 32 O12 -1.8841 12.5890 4.0183 O.3 1 noname -0.3873 33 C16 -2.7909 10.5143 3.2037 C.3 1 noname 0.1258 34 N3 -2.0430 8.7238 1.5643 N.3 1 noname 0.0257 35 O13 -3.4106 11.4973 2.3876 O.3 1 noname -0.3857 36 C17 -1.1624 7.9971 0.8401 C.2 1 noname 0.1238 37 C18 -3.2776 8.1779 1.3455 C.2 1 noname -0.0362 38 N4 0.1913 8.1049 0.6766 N.2 1 noname -0.2441 39 C19 -1.9194 6.9847 0.2324 C.2 1 noname 0.0254 40 N5 -3.2073 7.1108 0.5317 N.2 1 noname -0.2172 41 C20 0.8456 7.1729 -0.0930 C.2 1 noname 0.0503 42 C21 -1.2419 6.0293 -0.5493 C.2 1 noname 0.0729 43 N6 0.1103 6.1663 -0.6710 N.2 1 noname -0.2575 44 N7 -1.8981 5.0265 -1.1489 N.3 1 noname -0.1031 45 H1 14.0197 -0.6314 14.7395 H 1 noname 0.1022 46 H2 12.8428 1.7175 14.0228 H 1 noname 0.0390 47 H3 14.5067 1.9859 13.1720 H 1 noname 0.0390 48 H4 13.5567 1.4237 11.1366 H 1 noname 0.0441 49 H5 11.8928 1.1553 11.9874 H 1 noname 0.0441 50 H6 12.8136 3.7110 12.4997 H 1 noname 0.1309 51 H7 10.2454 4.3594 11.4391 H 1 noname 0.0374 52 H8 11.7157 5.4737 11.0379 H 1 noname 0.0374 53 H9 11.2867 5.2091 8.7310 H 1 noname 0.0438 54 H10 9.8164 4.0948 9.1322 H 1 noname 0.0438 55 H11 9.4847 6.5636 10.3310 H 1 noname 0.1310 56 H12 7.8236 8.0215 9.1629 H 1 noname 0.0704 57 H13 6.8491 6.3580 10.0578 H 1 noname 0.2111 58 H14 5.1378 7.5470 7.6052 H 1 noname 0.0583 59 H15 6.0205 9.2086 7.7610 H 1 noname 0.0583 60 H16 8.7850 9.0329 7.2220 H 1 noname 0.0238 61 H17 8.9108 7.9320 5.8290 H 1 noname 0.0238 62 H18 7.6949 9.2319 5.8290 H 1 noname 0.0238 63 H19 6.9453 5.4371 6.8873 H 1 noname 0.0238 64 H20 6.1712 6.4098 5.6135 H 1 noname 0.0238 65 H21 7.9371 6.1867 5.6135 H 1 noname 0.0238 66 H22 4.1670 10.3675 7.8621 H 1 noname 0.2283 67 H23 1.7904 10.1276 8.6487 H 1 noname 0.2283 68 H24 -0.7785 9.4145 5.9747 H 1 noname 0.0605 69 H25 0.1043 11.0760 6.1305 H 1 noname 0.0605 70 H26 0.1280 11.1975 3.6751 H 1 noname 0.0657 71 H27 -2.4252 11.1602 5.2940 H 1 noname 0.0657 72 H28 -1.2512 10.4789 1.6590 H 1 noname 0.0853 73 H29 -1.8500 13.0808 4.8421 H 1 noname 0.2106 74 H30 -3.6228 9.8914 3.5322 H 1 noname 0.0674 75 H31 -3.8277 12.1589 2.9443 H 1 noname 0.2107 76 H32 -4.2097 8.5502 1.7705 H 1 noname 0.1016 77 H33 1.9239 7.2308 -0.2416 H 1 noname 0.1062 78 H34 -2.8773 5.1276 -1.3749 H 1 noname 0.1258 79 H35 -1.4135 4.1697 -1.3749 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 12 14 1 14 14 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 19 22 1 22 21 23 1 23 23 24 2 24 23 25 1 25 23 26 1 26 25 27 1 27 28 27 1 28 28 29 1 29 28 30 1 30 29 31 1 31 30 32 1 32 30 33 1 33 31 34 1 34 31 33 1 35 33 35 1 36 34 36 1 37 34 37 1 38 36 38 2 39 36 39 1 40 37 40 2 41 38 41 1 42 39 42 2 43 39 40 1 44 41 43 2 45 42 44 1 46 42 43 1 47 1 45 1 48 2 46 1 49 2 47 1 50 3 48 1 51 3 49 1 52 4 50 1 53 7 51 1 54 7 52 1 55 8 53 1 56 8 54 1 57 9 55 1 58 12 56 1 59 13 57 1 60 15 58 1 61 15 59 1 62 16 60 1 63 16 61 1 64 16 62 1 65 17 63 1 66 17 64 1 67 17 65 1 68 22 66 1 69 26 67 1 70 27 68 1 71 27 69 1 72 28 70 1 73 30 71 1 74 31 72 1 75 32 73 1 76 33 74 1 77 35 75 1 78 37 76 1 79 41 77 1 80 44 78 1 81 44 79 1 @SUBSTRUCTURE 1 noname 1