@MOLECULE DB03295 63 62 1 SMALL USER_CHARGES @ATOM 1 S1 2.8156 -0.0633 3.0016 S.3 1 noname -0.1765 2 C1 4.3472 0.1993 2.0933 C.3 1 noname 0.0207 3 C2 4.4857 -0.8693 1.0071 C.3 1 noname 0.1249 4 N1 4.5059 -2.1147 1.5894 N.2 1 noname -0.2228 5 C3 5.7025 -0.6606 0.2855 C.2 1 noname 0.0331 6 C4 3.6132 -2.9738 1.2882 C.2 1 noname 0.0210 7 O1 6.8170 -1.2415 0.6891 O.3 1 noname -0.2582 8 N2 5.7109 0.0864 -0.7476 N.2 1 noname -0.2162 9 O2 2.6696 -2.6676 0.4175 O.3 1 noname -0.2650 10 C5 3.6342 -4.2691 1.8938 C.3 1 noname 0.0135 11 C6 6.8810 0.2870 -1.4415 C.3 1 noname 0.1055 12 C7 4.4733 -5.2191 1.0369 C.3 1 noname -0.0208 13 C8 6.6345 1.1551 -2.5508 C.2 1 noname 0.0284 14 C9 4.4958 -6.6050 1.6848 C.3 1 noname 0.0917 15 O3 6.1728 2.3745 -2.3447 O.3 1 noname -0.2597 16 N3 6.8606 0.7514 -3.7388 N.2 1 noname -0.2238 17 N4 5.2976 -7.5128 0.8660 N.3 1 noname -0.3194 18 C10 3.1322 -7.1170 1.7862 C.2 1 noname 0.1437 19 C11 6.6236 1.5861 -4.8054 C.3 1 noname 0.0428 20 O4 2.6506 -7.3948 2.9057 O.2 1 noname -0.2496 21 O5 2.3916 -7.2904 0.6709 O.3 1 noname -0.2140 22 C12 6.9747 0.8627 -6.1071 C.3 1 noname -0.0208 23 C13 6.7110 1.7915 -7.2939 C.3 1 noname -0.0031 24 N5 7.0465 1.1002 -8.5377 N.3 1 noname -0.3166 25 C14 6.7945 1.9877 -9.6718 C.3 1 noname -0.0048 26 C15 7.1456 1.2643 -10.9734 C.3 1 noname -0.0395 27 C16 6.8818 2.1931 -12.1603 C.3 1 noname -0.0397 28 C17 7.2329 1.4697 -13.4619 C.3 1 noname -0.0076 29 N6 6.9809 2.3572 -14.5960 N.3 1 noname -0.3304 30 H1 3.0601 -0.0214 4.2981 H 1 noname 0.1022 31 H2 4.2830 1.1334 1.5352 H 1 noname 0.0404 32 H3 5.1962 0.0151 2.7517 H 1 noname 0.0404 33 H4 3.6602 -0.8931 0.2957 H 1 noname 0.0650 34 H5 6.8418 -1.2544 1.6487 H 1 noname 0.2196 35 H6 1.8729 -2.4090 0.8866 H 1 noname 0.2195 36 H7 4.1448 -4.1383 2.8479 H 1 noname 0.0354 37 H8 2.6024 -4.6198 1.8714 H 1 noname 0.0354 38 H9 7.5509 0.8104 -0.7593 H 1 noname 0.0605 39 H10 7.1641 -0.6855 -1.8441 H 1 noname 0.0605 40 H11 3.9540 -5.3254 0.0845 H 1 noname 0.0292 41 H12 5.4964 -4.8439 1.0609 H 1 noname 0.0292 42 H13 4.9244 -6.5801 2.6867 H 1 noname 0.0571 43 H14 6.1110 2.5380 -1.4008 H 1 noname 0.2196 44 H15 4.9189 -8.4054 0.5832 H 1 noname 0.1191 45 H16 6.2301 -7.2473 0.5832 H 1 noname 0.1191 46 H17 5.5487 1.7660 -4.7871 H 1 noname 0.0515 47 H18 7.3174 2.4160 -4.6714 H 1 noname 0.0515 48 H19 2.2804 -8.2291 0.5033 H 1 noname 0.2213 49 H20 8.0487 0.6780 -6.0846 H 1 noname 0.0298 50 H21 6.2800 0.0279 -6.2003 H 1 noname 0.0298 51 H22 5.6377 1.9773 -7.3338 H 1 noname 0.0428 52 H23 7.4064 2.6274 -7.2181 H 1 noname 0.0428 53 H24 7.3980 0.1556 -8.6033 H 1 noname 0.1222 54 H25 5.7200 2.1707 -9.6768 H 1 noname 0.0427 55 H26 7.4887 2.8208 -9.5611 H 1 noname 0.0427 56 H27 8.2196 1.0796 -10.9510 H 1 noname 0.0280 57 H28 6.4509 0.4296 -11.0667 H 1 noname 0.0280 58 H29 5.8078 2.3778 -12.1828 H 1 noname 0.0280 59 H30 7.5765 3.0279 -12.0670 H 1 noname 0.0280 60 H31 8.3074 1.2867 -13.4569 H 1 noname 0.0425 61 H32 6.5387 0.6366 -13.5726 H 1 noname 0.0425 62 H33 6.0400 2.6638 -14.7980 H 1 noname 0.1184 63 H34 7.7478 2.6638 -15.1775 H 1 noname 0.1184 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 8 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 2 16 14 17 1 17 14 18 1 18 16 19 1 19 18 20 2 20 18 21 1 21 19 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 1 30 1 30 2 31 1 31 2 32 1 32 3 33 1 33 7 34 1 34 9 35 1 35 10 36 1 36 10 37 1 37 11 38 1 38 11 39 1 39 12 40 1 40 12 41 1 41 14 42 1 42 15 43 1 43 17 44 1 44 17 45 1 45 19 46 1 46 19 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 24 53 1 53 25 54 1 54 25 55 1 55 26 56 1 56 26 57 1 57 27 58 1 58 27 59 1 59 28 60 1 60 28 61 1 61 29 62 1 62 29 63 1 @SUBSTRUCTURE 1 noname 1