@MOLECULE DB03827 72 71 1 SMALL USER_CHARGES @ATOM 1 P1 -1.6556 -2.9169 -1.0721 P 1 noname -0.1712 2 O1 -2.5656 -3.4661 -2.0437 O.2 1 noname -0.4079 3 O2 -0.2087 -3.2610 -1.4720 O.3 1 noname -0.2782 4 O3 -1.9613 -3.5154 0.3134 O.3 1 noname -0.4079 5 C1 -1.8354 -1.2777 -1.0151 C.3 1 noname 0.0185 6 C2 -0.0540 -4.6717 -1.5212 C.3 1 noname 0.0956 7 C3 -0.8685 -0.6942 0.0172 C.3 1 noname -0.0196 8 C4 1.3835 -5.0135 -1.9184 C.3 1 noname 0.0134 9 C5 -1.0352 0.8257 0.0701 C.3 1 noname 0.0912 10 N1 1.5428 -6.4659 -1.9690 N.4 1 noname 0.0079 11 O4 -0.7533 1.3776 -1.2075 O.3 1 noname -0.2030 12 C6 -0.0683 1.4092 1.1024 C.3 1 noname 0.0833 13 C7 2.9163 -6.7926 -2.3487 C.3 1 noname -0.0214 14 C8 1.2525 -7.0341 -0.6536 C.3 1 noname -0.0214 15 C9 0.6189 -7.0235 -2.9554 C.3 1 noname -0.0214 16 C10 -1.7022 2.0777 -1.8647 C.2 1 noname 0.1415 17 O5 -0.2231 2.8199 1.1515 O.3 1 noname -0.2052 18 O6 -1.4540 2.5635 -2.9894 O.2 1 noname -0.2538 19 C11 -3.0184 2.2673 -1.2619 C.3 1 noname 0.0337 20 C12 0.5321 3.5527 1.9972 C.2 1 noname 0.1406 21 C13 -3.2881 3.7631 -1.0861 C.3 1 noname -0.0439 22 O7 0.3958 4.7945 2.0405 O.2 1 noname -0.2541 23 C14 1.5079 2.8949 2.8613 C.3 1 noname 0.0337 24 C15 -4.6673 3.9618 -0.4544 C.3 1 noname -0.0530 25 C16 2.9069 3.4312 2.5515 C.3 1 noname -0.0439 26 C17 -4.9370 5.4576 -0.2786 C.3 1 noname -0.0561 27 C18 3.9295 2.7418 3.4570 C.3 1 noname -0.0530 28 C19 -6.3162 5.6563 0.3532 C.3 1 noname -0.0654 29 C20 5.3285 3.2781 3.1471 C.3 1 noname -0.0561 30 C21 6.3511 2.5887 4.0526 C.3 1 noname -0.0654 31 H1 -1.5174 -0.8693 -1.9743 H 1 noname 0.0307 32 H2 -2.8332 -1.0603 -0.6339 H 1 noname 0.0307 33 H3 -0.2133 -5.0174 -0.4998 H 1 noname 0.0632 34 H4 -0.7144 -5.0090 -2.3200 H 1 noname 0.0632 35 H5 -1.1766 -1.0787 0.9895 H 1 noname 0.0294 36 H6 0.1391 -0.8876 -0.3509 H 1 noname 0.0294 37 H7 1.5359 -4.6591 -2.9379 H 1 noname 0.0964 38 H8 2.0370 -4.6675 -1.1177 H 1 noname 0.0964 39 H9 -2.0660 1.1058 0.2874 H 1 noname 0.0634 40 H10 -0.3678 1.0494 2.0868 H 1 noname 0.0600 41 H11 0.9479 1.2404 0.7464 H 1 noname 0.0600 42 H12 3.5173 -6.9355 -1.4506 H 1 noname 0.0902 43 H13 2.9220 -7.7087 -2.9392 H 1 noname 0.0902 44 H14 3.3338 -5.9770 -2.9392 H 1 noname 0.0902 45 H15 1.2664 -8.1222 -0.7167 H 1 noname 0.0902 46 H16 2.0064 -6.7019 0.0601 H 1 noname 0.0902 47 H17 0.2683 -6.7019 -0.3235 H 1 noname 0.0902 48 H18 -0.2044 -7.5203 -2.4420 H 1 noname 0.0902 49 H19 0.2262 -6.2209 -3.5798 H 1 noname 0.0902 50 H20 1.1459 -7.7449 -3.5798 H 1 noname 0.0902 51 H21 -3.7378 1.8860 -1.9866 H 1 noname 0.0372 52 H22 -2.9594 1.8244 -0.2677 H 1 noname 0.0372 53 H23 -2.5566 4.1323 -0.3673 H 1 noname 0.0272 54 H24 -3.3350 4.1940 -2.0862 H 1 noname 0.0272 55 H25 1.2580 3.1954 3.8788 H 1 noname 0.0372 56 H26 1.4907 1.8407 2.5846 H 1 noname 0.0372 57 H27 -5.3988 3.5925 -1.1732 H 1 noname 0.0266 58 H28 -4.6204 3.5309 0.5457 H 1 noname 0.0266 59 H29 3.1394 3.1320 1.5294 H 1 noname 0.0272 60 H30 2.9066 4.4867 2.8236 H 1 noname 0.0272 61 H31 -4.2055 5.8268 0.4402 H 1 noname 0.0264 62 H32 -4.9839 5.8885 -1.2787 H 1 noname 0.0264 63 H33 3.6970 3.0410 4.4790 H 1 noname 0.0266 64 H34 3.9297 1.6863 3.1848 H 1 noname 0.0266 65 H35 -6.2238 5.6430 1.4391 H 1 noname 0.0230 66 H36 -6.7268 6.6146 0.0352 H 1 noname 0.0230 67 H37 -6.9807 4.8529 0.0352 H 1 noname 0.0230 68 H38 5.5610 2.9789 2.1251 H 1 noname 0.0264 69 H39 5.3282 4.3336 3.4193 H 1 noname 0.0264 70 H40 6.0896 2.7650 5.0960 H 1 noname 0.0230 71 H41 6.3485 1.5171 3.8535 H 1 noname 0.0230 72 H42 7.3435 2.9929 3.8535 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 10 15 1 15 11 16 1 16 12 17 1 17 16 18 2 18 16 19 1 19 17 20 1 20 19 21 1 21 20 22 2 22 20 23 1 23 21 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 26 28 1 28 27 29 1 29 29 30 1 30 5 31 1 31 5 32 1 32 6 33 1 33 6 34 1 34 7 35 1 35 7 36 1 36 8 37 1 37 8 38 1 38 9 39 1 39 12 40 1 40 12 41 1 41 13 42 1 42 13 43 1 43 13 44 1 44 14 45 1 45 14 46 1 46 14 47 1 47 15 48 1 48 15 49 1 49 15 50 1 50 19 51 1 51 19 52 1 52 21 53 1 53 21 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 25 59 1 59 25 60 1 60 26 61 1 61 26 62 1 62 27 63 1 63 27 64 1 64 28 65 1 65 28 66 1 66 28 67 1 67 29 68 1 68 29 69 1 69 30 70 1 70 30 71 1 71 30 72 1 @SUBSTRUCTURE 1 noname 1