@MOLECULE DB01118 60 62 1 SMALL USER_CHARGES @ATOM 1 I1 5.1318 1.2562 0.1780 I 1 noname -0.0414 2 C1 5.3302 0.9094 -1.8402 C.2 1 noname 0.0245 3 C2 6.3622 0.0742 -2.3565 C.2 1 noname 0.0654 4 C3 4.4919 1.6182 -2.7475 C.2 1 noname 0.0193 5 O1 7.2961 -0.4833 -1.5198 O.3 1 noname -0.2596 6 C4 6.4365 -0.1763 -3.7593 C.2 1 noname 0.0245 7 C5 4.6814 1.5009 -4.1556 C.2 1 noname -0.0135 8 C6 8.4387 0.3842 -1.3545 C.3 1 noname 0.0662 9 I2 7.7291 -1.4399 -4.7238 I 1 noname -0.0414 10 C7 5.5904 0.5231 -4.6256 C.2 1 noname 0.0193 11 C8 4.0229 2.3471 -5.1157 C.2 1 noname 0.0748 12 C9 9.4500 -0.2777 -0.4162 C.3 1 noname 0.0223 13 O2 3.0834 3.0811 -4.7112 O.2 1 noname -0.2940 14 C10 4.2641 2.4411 -6.5358 C.2 1 noname 0.0415 15 N1 10.6067 0.6005 -0.2488 N.3 1 noname -0.3015 16 C11 3.2401 2.5500 -7.5072 C.2 1 noname 0.0207 17 C12 5.4644 2.4448 -7.2885 C.2 1 noname 0.0914 18 C13 11.5730 -0.0319 0.6477 C.3 1 noname -0.0046 19 C14 11.2311 0.8374 -1.5494 C.3 1 noname -0.0046 20 C15 3.8660 2.5491 -8.7784 C.2 1 noname 0.0297 21 C16 1.8195 2.6471 -7.3985 C.2 1 noname -0.0269 22 O3 5.1954 2.5047 -8.6180 O.3 1 noname -0.3485 23 C17 6.8927 2.2995 -6.9265 C.3 1 noname 0.0626 24 C18 10.9196 -0.2798 2.0088 C.3 1 noname -0.0524 25 C19 12.4417 1.7565 -1.3742 C.3 1 noname -0.0524 26 C20 3.1367 2.6009 -10.0043 C.2 1 noname -0.0069 27 C21 1.0668 2.7266 -8.6117 C.2 1 noname -0.0511 28 C22 7.5472 3.1592 -5.8251 C.3 1 noname -0.0475 29 C23 1.7218 2.6924 -9.8839 C.2 1 noname -0.0437 30 C24 9.0219 2.7754 -5.6875 C.3 1 noname -0.0558 31 C25 9.6709 3.6278 -4.5953 C.3 1 noname -0.0654 32 H1 3.6977 2.2566 -2.3606 H 1 noname 0.0642 33 H2 8.8988 0.4592 -2.3397 H 1 noname 0.0585 34 H3 8.0620 1.2792 -0.8593 H 1 noname 0.0585 35 H4 5.6405 0.3010 -5.6916 H 1 noname 0.0642 36 H5 8.9857 -0.3533 0.5670 H 1 noname 0.0454 37 H6 9.8225 -1.1733 -0.9134 H 1 noname 0.0454 38 H7 11.7979 -1.0041 0.2090 H 1 noname 0.0427 39 H8 12.3696 0.6977 0.7934 H 1 noname 0.0427 40 H9 11.5998 -0.1314 -1.8863 H 1 noname 0.0427 41 H10 10.4926 1.3760 -2.1433 H 1 noname 0.0427 42 H11 1.3279 2.6599 -6.4257 H 1 noname 0.0630 43 H12 6.9505 1.2758 -6.5567 H 1 noname 0.0337 44 H13 7.4095 2.5771 -7.8452 H 1 noname 0.0337 45 H14 10.8365 -1.3527 2.1819 H 1 noname 0.0243 46 H15 11.5308 0.1684 2.7922 H 1 noname 0.0243 47 H16 9.9261 0.1684 2.0219 H 1 noname 0.0243 48 H17 12.6354 1.9035 -0.3117 H 1 noname 0.0243 49 H18 13.3142 1.3014 -1.8430 H 1 noname 0.0243 50 H19 12.2379 2.7191 -1.8430 H 1 noname 0.0243 51 H20 3.6311 2.5723 -10.9752 H 1 noname 0.0650 52 H21 -0.0188 2.8144 -8.5663 H 1 noname 0.0622 53 H22 7.5248 4.1918 -6.1733 H 1 noname 0.0270 54 H23 7.0658 2.8905 -4.8849 H 1 noname 0.0270 55 H24 1.1222 2.7376 -10.7930 H 1 noname 0.0623 56 H25 9.0471 1.7433 -5.3377 H 1 noname 0.0264 57 H26 9.5061 3.0446 -6.6262 H 1 noname 0.0264 58 H27 10.1176 2.9769 -3.8437 H 1 noname 0.0230 59 H28 10.4439 4.2570 -5.0367 H 1 noname 0.0230 60 H29 8.9137 4.2570 -4.1274 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 14 16 1 17 14 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 20 26 1 27 20 22 1 28 21 27 2 29 23 28 1 30 26 29 2 31 27 29 1 32 28 30 1 33 30 31 1 34 4 32 1 35 8 33 1 36 8 34 1 37 10 35 1 38 12 36 1 39 12 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 31 58 1 61 31 59 1 62 31 60 1 @SUBSTRUCTURE 1 noname 1