@MOLECULE DB04689 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.3794 0.4323 -4.7649 O.2 1 noname -0.2975 2 C1 4.7114 0.7382 -3.7537 C.2 1 noname 0.0605 3 C2 3.2463 0.4832 -3.7362 C.2 1 noname -0.0115 4 C3 5.3994 1.3605 -2.5680 C.2 1 noname -0.0168 5 C4 2.6189 0.0600 -2.5318 C.2 1 noname -0.0077 6 C5 2.5003 0.7346 -4.9238 C.2 1 noname -0.0136 7 C6 6.8277 1.4766 -2.6434 C.2 1 noname -0.0193 8 C7 4.7292 1.7677 -1.3512 C.2 1 noname -0.0193 9 C8 1.2282 0.0341 -2.4579 C.2 1 noname -0.0395 10 C9 1.0874 0.5865 -4.9463 C.2 1 noname -0.0318 11 C10 7.5758 1.9635 -1.5221 C.2 1 noname -0.0478 12 C11 5.4433 2.2162 -0.2137 C.2 1 noname -0.0478 13 C12 0.4886 0.2530 -3.6914 C.2 1 noname -0.0227 14 C13 0.6708 -0.2013 -1.1726 C.2 1 noname -0.0460 15 C14 6.8600 2.3022 -0.3299 C.2 1 noname -0.0426 16 C15 -0.9082 0.1000 -3.6228 C.2 1 noname -0.0109 17 C16 -0.7296 -0.3326 -1.1446 C.2 1 noname -0.0277 18 C17 -1.4729 -0.2365 -2.3599 C.2 1 noname -0.0021 19 C18 -1.7480 0.2799 -4.8034 C.3 1 noname 0.0208 20 O2 -2.7961 -0.4157 -2.3113 O.3 1 noname -0.2747 21 C19 -2.1795 1.7443 -4.9041 C.3 1 noname -0.0520 22 C20 -3.1431 -1.7768 -2.5354 C.3 1 noname 0.0556 23 C21 -3.0596 1.9327 -6.1414 C.3 1 noname -0.0651 24 C22 -4.6587 -1.7653 -2.4572 C.3 1 noname -0.0049 25 C23 -4.9283 -3.2318 -2.7002 C.3 1 noname 0.0556 26 O3 -6.3166 -3.6507 -2.7006 O.3 1 noname -0.2742 27 C24 -6.5883 -4.9991 -2.9226 C.2 1 noname 0.0090 28 C25 -7.9746 -5.3304 -2.9077 C.2 1 noname -0.0065 29 C26 -5.6008 -6.0282 -3.1548 C.2 1 noname -0.0155 30 C27 -8.3069 -6.6979 -3.1299 C.2 1 noname -0.0277 31 C28 -5.9149 -7.3795 -3.3751 C.2 1 noname -0.0314 32 C29 -7.2944 -7.6531 -3.3505 C.2 1 noname -0.0913 33 C30 -9.5158 -7.3769 -3.1853 C.2 1 noname -0.0471 34 N1 -7.8267 -8.8594 -3.5339 N.3 1 noname -0.0662 35 C31 -9.1631 -8.7090 -3.4373 C.2 1 noname -0.1070 36 C32 -7.1293 -10.0597 -3.7809 C.3 1 noname 0.1021 37 C33 -6.9597 -10.2367 -5.2201 C.2 1 noname 0.1441 38 O4 -5.8121 -10.3134 -5.7095 O.2 1 noname -0.2493 39 O5 -8.0425 -10.3176 -6.0224 O.3 1 noname -0.2138 40 H1 3.2047 -0.2448 -1.6646 H 1 noname 0.0636 41 H2 3.0194 1.0455 -5.8304 H 1 noname 0.0630 42 H3 7.3479 1.1932 -3.5583 H 1 noname 0.0630 43 H4 3.6414 1.7353 -1.2888 H 1 noname 0.0630 44 H5 0.5060 0.7188 -5.8587 H 1 noname 0.0629 45 H6 8.6590 2.0731 -1.5746 H 1 noname 0.0622 46 H7 4.9265 2.4827 0.7082 H 1 noname 0.0622 47 H8 1.2764 -0.2761 -0.2694 H 1 noname 0.0630 48 H9 7.4249 2.6445 0.5372 H 1 noname 0.0622 49 H10 -1.2325 -0.5065 -0.1932 H 1 noname 0.0650 50 H11 -1.1100 0.0650 -5.6607 H 1 noname 0.0317 51 H12 -2.6437 -0.3159 -4.6277 H 1 noname 0.0317 52 H13 -2.8080 1.9474 -4.0370 H 1 noname 0.0267 53 H14 -1.2743 2.3284 -5.0699 H 1 noname 0.0267 54 H15 -2.8413 -2.0213 -3.5538 H 1 noname 0.0572 55 H16 -2.7480 -2.3507 -1.6972 H 1 noname 0.0572 56 H17 -3.3419 0.9577 -6.5383 H 1 noname 0.0230 57 H18 -3.9571 2.4874 -5.8678 H 1 noname 0.0230 58 H19 -2.5067 2.4874 -6.8995 H 1 noname 0.0230 59 H20 -4.9585 -1.5167 -1.4391 H 1 noname 0.0314 60 H21 -5.0519 -1.1917 -3.2965 H 1 noname 0.0314 61 H22 -4.5843 -3.4369 -3.7139 H 1 noname 0.0572 62 H23 -4.4865 -3.7626 -1.8568 H 1 noname 0.0572 63 H24 -8.7421 -4.5759 -2.7352 H 1 noname 0.0657 64 H25 -4.5427 -5.7663 -3.1645 H 1 noname 0.0650 65 H26 -5.1584 -8.1447 -3.5489 H 1 noname 0.0643 66 H27 -10.5147 -6.9592 -3.0596 H 1 noname 0.0642 67 H28 -9.8569 -9.5424 -3.5469 H 1 noname 0.0791 68 H29 -6.1367 -9.9283 -3.3499 H 1 noname 0.0581 69 H30 -7.7747 -10.8639 -3.4277 H 1 noname 0.0581 70 H31 -8.8355 -10.3768 -5.4847 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 2 14 10 13 1 15 11 15 2 16 12 15 1 17 13 16 2 18 14 17 1 19 16 18 1 20 16 19 1 21 17 18 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 30 33 1 36 31 32 1 37 32 34 1 38 33 35 2 39 34 36 1 40 34 35 1 41 36 37 1 42 37 38 2 43 37 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 14 47 1 52 15 48 1 53 17 49 1 54 19 50 1 55 19 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 25 61 1 66 25 62 1 67 28 63 1 68 29 64 1 69 31 65 1 70 33 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 39 70 1 @SUBSTRUCTURE 1 noname 1