@MOLECULE DB04112 89 88 1 SMALL USER_CHARGES @ATOM 1 S1 8.5700 -9.6223 3.3914 S.3 1 noname -0.1629 2 C1 9.6311 -8.5746 2.3832 C.3 1 noname 0.0176 3 C2 9.3111 -11.2553 3.5457 C.3 1 noname -0.0183 4 C3 9.0012 -7.1865 2.2521 C.3 1 noname 0.0715 5 O1 9.8383 -6.3600 1.4567 O.3 1 noname -0.1529 6 P1 9.2042 -4.9628 1.3248 P 1 noname 0.0195 7 O2 10.0531 -4.1247 0.5182 O.2 1 noname -0.1953 8 O3 7.8221 -5.0873 0.6572 O.3 1 noname -0.1520 9 O4 9.0445 -4.3375 2.7230 O.3 1 noname -0.1636 10 C4 7.2374 -3.7990 0.5355 C.3 1 noname 0.0872 11 C5 5.8642 -3.9227 -0.1278 C.3 1 noname 0.1001 12 N1 6.0068 -4.4811 -1.3762 N.2 1 noname -0.2273 13 C6 5.2343 -2.5346 -0.2589 C.3 1 noname 0.0715 14 C7 5.4230 -5.5801 -1.6534 C.2 1 noname 0.0179 15 O5 3.9598 -2.6494 -0.8744 O.3 1 noname -0.3790 16 O6 4.6817 -6.1819 -0.7420 O.3 1 noname -0.2661 17 C8 5.5713 -6.1609 -2.9517 C.3 1 noname -0.0002 18 C9 3.3751 -1.3611 -0.9961 C.3 1 noname 0.0468 19 C10 2.0019 -1.4847 -1.6594 C.3 1 noname -0.0296 20 C11 1.3720 -0.0966 -1.7905 C.3 1 noname -0.0511 21 C12 -0.0012 -0.2203 -2.4537 C.3 1 noname -0.0532 22 C13 -0.6312 1.1678 -2.5848 C.3 1 noname -0.0533 23 C14 -2.0044 1.0441 -3.2481 C.3 1 noname -0.0533 24 C15 -2.6343 2.4323 -3.3792 C.3 1 noname -0.0533 25 C16 -4.0075 2.3086 -4.0425 C.3 1 noname -0.0533 26 C17 -4.6374 3.6967 -4.1736 C.3 1 noname -0.0533 27 C18 -6.0107 3.5730 -4.8368 C.3 1 noname -0.0533 28 C19 -6.6406 4.9611 -4.9679 C.3 1 noname -0.0533 29 C20 -8.0138 4.8374 -5.6312 C.3 1 noname -0.0533 30 C21 -8.6437 6.2256 -5.7623 C.3 1 noname -0.0533 31 C22 -10.0169 6.1019 -6.4255 C.3 1 noname -0.0533 32 C23 -10.6469 7.4900 -6.5567 C.3 1 noname -0.0533 33 C24 -12.0201 7.3663 -7.2199 C.3 1 noname -0.0535 34 C25 -12.6500 8.7544 -7.3510 C.3 1 noname -0.0561 35 C26 -14.0232 8.6307 -8.0143 C.3 1 noname -0.0654 36 H1 10.5663 -8.3890 2.9116 H 1 noname 0.0404 37 H2 9.6485 -8.9520 1.3608 H 1 noname 0.0404 38 H3 9.4243 -11.5048 4.6007 H 1 noname 0.0343 39 H4 8.6685 -11.9929 3.0649 H 1 noname 0.0343 40 H5 10.2893 -11.2573 3.0649 H 1 noname 0.0343 41 H6 8.0735 -7.2885 1.6890 H 1 noname 0.0585 42 H7 8.9913 -6.7256 3.2398 H 1 noname 0.0585 43 H8 8.9696 -5.0346 3.3787 H 1 noname 0.2283 44 H9 7.0887 -3.4495 1.5572 H 1 noname 0.0600 45 H10 7.8901 -3.2461 -0.1401 H 1 noname 0.0600 46 H11 5.2142 -4.6223 0.3978 H 1 noname 0.0601 47 H12 5.0395 -2.1560 0.7446 H 1 noname 0.0589 48 H13 5.8409 -1.9526 -0.9527 H 1 noname 0.0589 49 H14 4.9872 -5.9340 0.1337 H 1 noname 0.2195 50 H15 5.5616 -7.2475 -2.8670 H 1 noname 0.0317 51 H16 4.7484 -5.8389 -3.5899 H 1 noname 0.0317 52 H17 6.5169 -5.8389 -3.3879 H 1 noname 0.0317 53 H18 3.2264 -1.0115 0.0256 H 1 noname 0.0566 54 H19 4.0278 -0.8082 -1.6717 H 1 noname 0.0566 55 H20 2.1734 -1.8494 -2.6721 H 1 noname 0.0290 56 H21 1.3719 -2.0528 -0.9749 H 1 noname 0.0290 57 H22 1.2006 0.2681 -0.7777 H 1 noname 0.0267 58 H23 2.0020 0.4714 -2.4749 H 1 noname 0.0267 59 H24 0.1702 -0.5850 -3.4665 H 1 noname 0.0266 60 H25 -0.6312 -0.7884 -1.7693 H 1 noname 0.0266 61 H26 -0.8026 1.5325 -1.5721 H 1 noname 0.0266 62 H27 -0.0011 1.7359 -3.2693 H 1 noname 0.0266 63 H28 -1.8329 0.6795 -4.2609 H 1 noname 0.0266 64 H29 -2.6344 0.4761 -2.5636 H 1 noname 0.0266 65 H30 -2.8057 2.7969 -2.3664 H 1 noname 0.0266 66 H31 -2.0043 3.0003 -4.0637 H 1 noname 0.0266 67 H32 -3.8361 1.9439 -5.0552 H 1 noname 0.0266 68 H33 -4.6375 1.7405 -3.3580 H 1 noname 0.0266 69 H34 -4.8089 4.0614 -3.1608 H 1 noname 0.0266 70 H35 -4.0074 4.2648 -4.8580 H 1 noname 0.0266 71 H36 -5.8392 3.2083 -5.8496 H 1 noname 0.0266 72 H37 -6.6407 3.0049 -4.1524 H 1 noname 0.0266 73 H38 -6.8120 5.3258 -3.9552 H 1 noname 0.0266 74 H39 -6.0106 5.5292 -5.6524 H 1 noname 0.0266 75 H40 -7.8424 4.4728 -6.6440 H 1 noname 0.0266 76 H41 -8.6438 4.2694 -4.9467 H 1 noname 0.0266 77 H42 -8.8152 6.5902 -4.7495 H 1 noname 0.0266 78 H43 -8.0137 6.7936 -6.4468 H 1 noname 0.0266 79 H44 -9.8455 5.7372 -7.4383 H 1 noname 0.0266 80 H45 -10.6469 5.5338 -5.7411 H 1 noname 0.0266 81 H46 -10.8183 7.8547 -5.5439 H 1 noname 0.0266 82 H47 -10.0169 8.0581 -7.2411 H 1 noname 0.0266 83 H48 -11.8487 7.0016 -8.2327 H 1 noname 0.0266 84 H49 -12.6501 6.7982 -6.5354 H 1 noname 0.0266 85 H50 -12.8215 9.1191 -6.3382 H 1 noname 0.0264 86 H51 -12.0200 9.3225 -8.0355 H 1 noname 0.0264 87 H52 -14.7930 8.5614 -7.2457 H 1 noname 0.0230 88 H53 -14.2073 9.5077 -8.6348 H 1 noname 0.0230 89 H54 -14.0476 7.7350 -8.6348 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 6 9 1 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 12 14 2 14 13 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 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 29 30 1 30 30 31 1 31 31 32 1 32 32 33 1 33 33 34 1 34 34 35 1 35 2 36 1 36 2 37 1 37 3 38 1 38 3 39 1 39 3 40 1 40 4 41 1 41 4 42 1 42 9 43 1 43 10 44 1 44 10 45 1 45 11 46 1 46 13 47 1 47 13 48 1 48 16 49 1 49 17 50 1 50 17 51 1 51 17 52 1 52 18 53 1 53 18 54 1 54 19 55 1 55 19 56 1 56 20 57 1 57 20 58 1 58 21 59 1 59 21 60 1 60 22 61 1 61 22 62 1 62 23 63 1 63 23 64 1 64 24 65 1 65 24 66 1 66 25 67 1 67 25 68 1 68 26 69 1 69 26 70 1 70 27 71 1 71 27 72 1 72 28 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 30 77 1 77 30 78 1 78 31 79 1 79 31 80 1 80 32 81 1 81 32 82 1 82 33 83 1 83 33 84 1 84 34 85 1 85 34 86 1 86 35 87 1 87 35 88 1 88 35 89 1 @SUBSTRUCTURE 1 noname 1