@MOLECULE 72941798 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 5.4169 1.1416 2.4161 O.2 1 noname -0.2843 2 O2 1.9813 3.8832 2.4156 O.2 1 noname -0.2679 3 O3 4.0761 -3.7137 3.0550 O.2 1 noname -0.2664 4 O4 -0.3858 2.4239 0.4346 O.2 1 noname -0.2677 5 O5 1.3515 -6.4473 4.9523 O.3 1 noname -0.2745 6 O6 -1.4018 -2.7077 5.9307 O.3 1 noname -0.2745 7 O7 -0.2067 7.1483 3.9543 O.3 1 noname -0.2744 8 O8 -3.9594 5.6926 1.4402 O.3 1 noname -0.2744 9 N1 2.1760 2.0431 1.1469 N.3 1 noname -0.0316 10 N2 3.6164 -0.2889 1.7773 N.3 1 noname 0.0331 11 N3 2.1889 -2.2750 2.8712 N.3 1 noname -0.1125 12 C1 1.6061 0.7151 0.7548 C.3 1 noname 0.0549 13 C2 3.6541 2.0616 0.9360 C.3 1 noname 0.0923 14 C3 1.8371 0.4513 -0.7785 C.3 1 noname -0.0318 15 C4 3.9815 1.9205 -0.5788 C.3 1 noname -0.0284 16 C5 3.2934 0.7121 -1.2745 C.3 1 noname -0.0494 17 C6 2.2617 -0.3028 1.6088 C.2 1 noname -0.0480 18 C7 4.3495 0.9649 1.7901 C.2 1 noname 0.0779 19 C8 4.4060 -1.4730 2.0565 C.3 1 noname 0.0854 20 C9 1.5534 -1.2580 2.2453 C.2 1 noname -0.0013 21 C10 1.4595 3.0715 1.6210 C.2 1 noname 0.0905 22 C11 3.5852 -2.6175 2.7086 C.2 1 noname 0.1492 23 C12 0.1360 3.2356 1.2291 C.2 1 noname 0.1250 24 C13 1.4653 -3.0275 3.7112 C.2 1 noname 0.0004 25 C14 -0.6073 4.3023 1.7209 C.2 1 noname 0.0066 26 C15 0.3916 -2.4693 4.3951 C.2 1 noname -0.0135 27 C16 1.7883 -4.3664 3.8988 C.2 1 noname -0.0135 28 C17 -1.9308 4.4665 1.3290 C.2 1 noname 0.0078 29 C18 -0.0270 5.2049 2.6044 C.2 1 noname 0.0078 30 C19 1.0377 -5.1470 4.7702 C.2 1 noname 0.0173 31 C20 -0.3590 -3.2499 5.2665 C.2 1 noname 0.0173 32 C21 -0.0360 -4.5888 5.4540 C.2 1 noname 0.0002 33 C22 -0.7703 6.2717 3.0962 C.2 1 noname 0.0254 34 C23 -2.6740 5.5332 1.8208 C.2 1 noname 0.0254 35 C24 -2.0937 6.4358 2.7043 C.2 1 noname 0.0234 36 C25 2.2779 -6.5654 6.0220 C.3 1 noname 0.0423 37 C26 -0.9511 -2.1797 7.1694 C.3 1 noname 0.0423 38 C27 -0.4081 6.7019 5.2872 C.3 1 noname 0.0423 39 C28 -4.8091 4.9947 2.3388 C.3 1 noname 0.0423 40 H1 0.5293 0.7072 0.9332 H 1 noname 0.0534 41 H2 4.0210 3.0255 1.2607 H 1 noname 0.0569 42 H3 1.1414 1.0561 -1.3601 H 1 noname 0.0286 43 H4 1.5537 -0.5744 -1.0148 H 1 noname 0.0286 44 H5 3.7101 2.8405 -1.0965 H 1 noname 0.0288 45 H6 5.0610 1.8502 -0.7123 H 1 noname 0.0288 46 H7 3.2872 0.8690 -2.3531 H 1 noname 0.0268 47 H8 3.8729 -0.1697 -1.0012 H 1 noname 0.0268 48 H9 4.8608 -1.8324 1.1334 H 1 noname 0.0536 49 H10 5.2985 -1.2357 2.6356 H 1 noname 0.0536 50 H11 0.5644 -1.2146 2.2544 H 1 noname 0.0774 51 H12 0.1545 -1.4868 4.2575 H 1 noname 0.0667 52 H13 2.5762 -4.7761 3.3969 H 1 noname 0.0667 53 H14 -2.3566 3.8041 0.6806 H 1 noname 0.0657 54 H15 0.9442 5.0845 2.8920 H 1 noname 0.0657 55 H16 -0.5868 -5.1616 6.0935 H 1 noname 0.0677 56 H17 -2.6391 7.2186 3.0652 H 1 noname 0.0677 57 H18 2.5312 -7.6153 6.1691 H 1 noname 0.0535 58 H19 1.8324 -6.1679 6.9340 H 1 noname 0.0535 59 H20 3.1811 -6.0035 5.7842 H 1 noname 0.0535 60 H21 -1.7930 -1.7420 7.7057 H 1 noname 0.0535 61 H22 -0.5152 -2.9795 7.7682 H 1 noname 0.0535 62 H23 -0.1991 -1.4125 6.9853 H 1 noname 0.0535 63 H24 0.0469 7.4097 5.9801 H 1 noname 0.0535 64 H25 -1.4769 6.6317 5.4893 H 1 noname 0.0535 65 H26 0.0511 5.7217 5.4154 H 1 noname 0.0535 66 H27 -5.8469 5.1234 2.0315 H 1 noname 0.0535 67 H28 -4.6765 5.3905 3.3457 H 1 noname 0.0535 68 H29 -4.5560 3.9345 2.3289 H 1 noname 0.0535 @BOND 1 1 18 2 2 2 21 2 3 3 22 2 4 4 23 2 5 5 30 1 6 5 36 1 7 6 31 1 8 6 37 1 9 7 33 1 10 7 38 1 11 8 34 1 12 8 39 1 13 9 12 1 14 9 13 1 15 9 21 1 16 10 17 1 17 10 18 1 18 10 19 1 19 11 20 1 20 11 22 1 21 11 24 1 22 12 14 1 23 12 17 1 24 12 40 1 25 13 15 1 26 13 18 1 27 13 41 1 28 14 16 1 29 14 42 1 30 14 43 1 31 15 16 1 32 15 44 1 33 15 45 1 34 16 46 1 35 16 47 1 36 17 20 2 37 19 22 1 38 19 48 1 39 19 49 1 40 20 50 1 41 21 23 1 42 23 25 1 43 24 26 2 44 24 27 1 45 25 28 2 46 25 29 1 47 26 31 1 48 26 51 1 49 27 30 2 50 27 52 1 51 28 34 1 52 28 53 1 53 29 33 2 54 29 54 1 55 30 32 1 56 31 32 2 57 32 55 1 58 33 35 1 59 34 35 2 60 35 56 1 61 36 57 1 62 36 58 1 63 36 59 1 64 37 60 1 65 37 61 1 66 37 62 1 67 38 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 72 39 68 1 @SUBSTRUCTURE 1 noname 1