@MOLECULE DB06835 63 64 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0756 -3.4416 -3.6802 S 1 noname -0.0608 2 O1 -2.5766 -4.9415 -3.8459 O.2 1 noname -0.1928 3 O2 -1.2599 -3.3023 -2.3225 O.2 1 noname -0.1928 4 N1 -3.4415 -2.3773 -3.6450 N.3 1 noname 0.0109 5 C1 -1.0124 -3.0076 -5.0663 C.3 1 noname 0.0754 6 C2 -4.2637 -2.6781 -2.4740 C.3 1 noname 0.1084 7 C3 -0.6526 -1.5226 -4.9876 C.3 1 noname -0.0102 8 P1 -5.5649 -1.6641 -2.4405 P 1 noname 0.0302 9 C4 -4.7483 -4.1273 -2.5498 C.3 1 noname -0.0193 10 C5 0.2098 -1.1705 -6.1118 C.2 1 noname -0.0544 11 O3 -6.3747 -1.9604 -1.2872 O.2 1 noname -0.2576 12 O4 -6.4011 -1.8596 -3.7188 O.3 1 noname -0.2178 13 C6 -5.0423 -0.1012 -2.3588 C.3 1 noname 0.0479 14 C7 -5.6086 -4.4421 -1.3244 C.3 1 noname -0.0605 15 C8 -5.5791 -4.3215 -3.8198 C.3 1 noname -0.0605 16 C9 1.5905 -1.2729 -5.9873 C.2 1 noname -0.0569 17 C10 -0.3497 -0.7330 -7.3066 C.2 1 noname -0.0569 18 C11 -6.2489 0.8391 -2.3276 C.3 1 noname 0.0807 19 C12 2.4115 -0.9378 -7.0576 C.2 1 noname -0.0605 20 C13 0.4714 -0.3978 -8.3769 C.2 1 noname -0.0605 21 C14 -7.0417 0.6537 -3.5395 C.2 1 noname -0.0463 22 C15 -5.7865 2.2220 -2.2553 C.2 1 noname 0.1391 23 C16 1.8520 -0.5002 -8.2524 C.2 1 noname -0.0616 24 C17 -8.3682 0.2488 -3.4471 C.2 1 noname -0.0445 25 C18 -6.4700 0.8822 -4.7857 C.2 1 noname -0.0526 26 O5 -6.1130 2.9403 -1.2858 O.2 1 noname -0.2530 27 O6 -5.0063 2.7250 -3.2355 O.3 1 noname -0.2166 28 C19 -9.1230 0.0724 -4.6009 C.2 1 noname -0.0463 29 C20 -7.2248 0.7058 -5.9395 C.2 1 noname -0.0569 30 C21 -8.5513 0.3009 -5.8471 C.2 1 noname -0.0524 31 C22 -10.5163 -0.3530 -4.5038 C.3 1 noname 0.0179 32 N2 -10.5830 -1.8132 -4.5304 N.3 1 noname -0.3265 33 H1 -3.7372 -1.6348 -4.2626 H 1 noname 0.1451 34 H2 -0.0535 -3.5153 -4.9615 H 1 noname 0.0480 35 H3 -1.5750 -3.0919 -5.9960 H 1 noname 0.0480 36 H4 -3.5882 -2.5838 -1.6238 H 1 noname 0.0611 37 H5 -1.5719 -0.9534 -5.1253 H 1 noname 0.0329 38 H6 -0.0505 -1.3768 -4.0907 H 1 noname 0.0329 39 H7 -3.8886 -4.7972 -2.5720 H 1 noname 0.0321 40 H8 -6.5120 -2.7980 -3.8883 H 1 noname 0.2237 41 H9 -4.5409 0.0378 -1.4010 H 1 noname 0.0405 42 H10 -4.5186 0.1290 -3.2866 H 1 noname 0.0405 43 H11 -5.6914 -5.5226 -1.2065 H 1 noname 0.0234 44 H12 -5.1453 -4.0140 -0.4355 H 1 noname 0.0234 45 H13 -6.6021 -4.0140 -1.4583 H 1 noname 0.0234 46 H14 -5.7049 -5.3870 -4.0123 H 1 noname 0.0234 47 H15 -6.5568 -3.8580 -3.6888 H 1 noname 0.0234 48 H16 -5.0673 -3.8580 -4.6632 H 1 noname 0.0234 49 H17 2.0292 -1.6161 -5.0504 H 1 noname 0.0625 50 H18 -1.4324 -0.6527 -7.4042 H 1 noname 0.0625 51 H19 -6.8921 0.6501 -1.4682 H 1 noname 0.0466 52 H20 3.4942 -1.0180 -6.9600 H 1 noname 0.0622 53 H21 0.0326 -0.0547 -9.3138 H 1 noname 0.0622 54 H22 2.4958 -0.2374 -9.0918 H 1 noname 0.0622 55 H23 -8.8165 0.0696 -2.4699 H 1 noname 0.0629 56 H24 -5.4298 1.1998 -4.8582 H 1 noname 0.0625 57 H25 -4.6113 2.0043 -3.7317 H 1 noname 0.2213 58 H26 -6.7765 0.8850 -6.9168 H 1 noname 0.0622 59 H27 -9.1432 0.1625 -6.7519 H 1 noname 0.0626 60 H28 -10.8730 -0.0391 -3.5229 H 1 noname 0.0476 61 H29 -11.0166 0.0018 -5.4049 H 1 noname 0.0476 62 H30 -11.4798 -2.2777 -4.5396 H 1 noname 0.1187 63 H31 -9.7323 -2.3575 -4.5396 H 1 noname 0.1187 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 8 6 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 18 13 1 18 16 19 1 19 17 20 2 20 18 21 1 21 18 22 1 22 19 23 2 23 20 23 1 24 21 24 2 25 21 25 1 26 22 26 2 27 22 27 1 28 24 28 1 29 25 29 2 30 28 30 2 31 28 31 1 32 29 30 1 33 31 32 1 34 4 33 1 35 5 34 1 36 5 35 1 37 6 36 1 38 7 37 1 39 7 38 1 40 9 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 14 45 1 47 15 46 1 48 15 47 1 49 15 48 1 50 16 49 1 51 17 50 1 52 18 51 1 53 19 52 1 54 20 53 1 55 23 54 1 56 24 55 1 57 25 56 1 58 27 57 1 59 29 58 1 60 30 59 1 61 31 60 1 62 31 61 1 63 32 62 1 64 32 63 1 @SUBSTRUCTURE 1 noname 1