@MOLECULE DB04704 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0391 3.4958 -1.0183 O.3 1 noname -0.3897 2 C1 -4.6738 2.4576 -1.7417 C.3 1 noname 0.0654 3 C2 -3.6257 2.0320 -2.8247 C.3 1 noname -0.0070 4 C3 -5.0525 1.4492 -0.6212 C.3 1 noname -0.0241 5 C4 -5.8304 3.2640 -2.3520 C.3 1 noname -0.0358 6 C5 -3.9715 1.1570 -4.0629 C.3 1 noname -0.0239 7 C6 -2.2257 1.5624 -2.3336 C.3 1 noname -0.0469 8 C7 -6.1457 0.3813 -0.7787 C.3 1 noname -0.0503 9 C8 -2.5300 0.7111 -4.4800 C.3 1 noname -0.0322 10 C9 -4.4537 2.0767 -5.2151 C.3 1 noname -0.0469 11 C10 -4.9837 -0.0250 -3.7814 C.3 1 noname -0.0590 12 C11 -1.8058 0.3538 -3.1820 C.3 1 noname -0.0492 13 C12 -6.2528 -0.4331 0.5122 C.3 1 noname -0.0508 14 C13 -2.5768 -0.2701 -5.6805 C.3 1 noname -0.0309 15 C14 -4.4957 1.3967 -6.6167 C.3 1 noname -0.0488 16 C15 -7.3415 -1.4966 0.3553 C.3 1 noname -0.0471 17 C16 -3.2539 0.4494 -6.9096 C.3 1 noname -0.0288 18 C17 -1.2441 -0.9649 -6.0658 C.3 1 noname -0.0313 19 C18 -7.4486 -2.3110 1.6462 C.3 1 noname -0.0628 20 C19 -6.9829 -2.4262 -0.8058 C.3 1 noname -0.0628 21 C20 -3.4998 -0.6136 -8.0557 C.3 1 noname -0.0083 22 C21 -1.3559 -1.7141 -7.3010 C.2 1 noname -0.0777 23 C22 -2.3467 -1.5763 -8.2132 C.2 1 noname -0.0720 24 C23 -3.5946 0.2578 -9.3592 C.3 1 noname -0.0414 25 C24 -4.8267 -1.4454 -7.8488 C.3 1 noname -0.0556 26 C25 -2.1776 -2.4036 -9.4103 C.3 1 noname -0.0052 27 C26 -3.4511 -0.5011 -10.7006 C.3 1 noname -0.0258 28 C27 -2.2845 -1.5267 -10.6917 C.3 1 noname 0.0579 29 O2 -2.5452 -2.4228 -11.7627 O.3 1 noname -0.3927 30 H1 -4.1369 3.3358 -0.0767 H 1 noname 0.2108 31 H2 -3.6324 3.0557 -3.1987 H 1 noname 0.0337 32 H3 -4.1449 0.8631 -0.4763 H 1 noname 0.0296 33 H4 -5.4285 2.0796 0.1846 H 1 noname 0.0296 34 H5 -6.4388 3.6882 -1.5532 H 1 noname 0.0260 35 H6 -5.4275 4.0680 -2.9679 H 1 noname 0.0260 36 H7 -6.4456 2.6080 -2.9679 H 1 noname 0.0260 37 H8 -1.5196 2.3632 -2.5529 H 1 noname 0.0271 38 H9 -2.3439 1.2049 -1.3107 H 1 noname 0.0271 39 H10 -7.0910 0.9114 -0.8940 H 1 noname 0.0268 40 H11 -5.8075 -0.3051 -1.5550 H 1 noname 0.0268 41 H12 -1.8808 1.4696 -4.9174 H 1 noname 0.0311 42 H13 -5.4875 2.3266 -4.9765 H 1 noname 0.0272 43 H14 -3.7059 2.8661 -5.2916 H 1 noname 0.0272 44 H15 -5.0973 -0.1575 -2.7054 H 1 noname 0.0236 45 H16 -5.9518 0.2129 -4.2223 H 1 noname 0.0236 46 H17 -4.5998 -0.9449 -4.2223 H 1 noname 0.0236 47 H18 -0.7303 0.3973 -3.3541 H 1 noname 0.0270 48 H19 -2.2547 -0.5470 -2.7635 H 1 noname 0.0270 49 H20 -5.3082 -0.9645 0.6283 H 1 noname 0.0269 50 H21 -6.5918 0.2520 1.2892 H 1 noname 0.0269 51 H22 -3.1682 -1.1169 -5.3320 H 1 noname 0.0312 52 H23 -5.3736 0.7509 -6.6000 H 1 noname 0.0270 53 H24 -4.4327 2.2122 -7.3372 H 1 noname 0.0270 54 H25 -8.2962 -1.0119 0.1512 H 1 noname 0.0297 55 H26 -2.5316 1.1937 -7.2447 H 1 noname 0.0314 56 H27 -0.5164 -0.1815 -6.2774 H 1 noname 0.0313 57 H28 -1.0328 -1.7130 -5.3018 H 1 noname 0.0313 58 H29 -7.4288 -3.3744 1.4076 H 1 noname 0.0233 59 H30 -6.6098 -2.0694 2.2989 H 1 noname 0.0233 60 H31 -8.3836 -2.0694 2.1516 H 1 noname 0.0233 61 H32 -7.0820 -3.4632 -0.4850 H 1 noname 0.0233 62 H33 -7.6560 -2.2388 -1.6425 H 1 noname 0.0233 63 H34 -5.9553 -2.2388 -1.1173 H 1 noname 0.0233 64 H35 -0.6130 -2.4636 -7.5740 H 1 noname 0.0575 65 H36 -4.6072 0.6611 -9.3696 H 1 noname 0.0276 66 H37 -2.7395 0.9329 -9.3237 H 1 noname 0.0276 67 H38 -5.0179 -1.5652 -6.7824 H 1 noname 0.0239 68 H39 -5.6617 -0.9184 -8.3107 H 1 noname 0.0239 69 H40 -4.7162 -2.4265 -8.3107 H 1 noname 0.0239 70 H41 -1.1593 -2.7888 -9.3574 H 1 noname 0.0339 71 H42 -3.0218 -3.0931 -9.4102 H 1 noname 0.0339 72 H43 -4.3653 -1.0837 -10.8152 H 1 noname 0.0293 73 H44 -3.1873 0.2509 -11.4443 H 1 noname 0.0293 74 H45 -1.3442 -0.9944 -10.8351 H 1 noname 0.0603 75 H46 -2.4689 -3.3269 -11.4493 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 9 12 1 15 10 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 17 15 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 21 23 1 25 21 24 1 26 21 25 1 27 22 23 2 28 23 26 1 29 24 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 1 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 15 52 1 56 15 53 1 57 16 54 1 58 17 55 1 59 18 56 1 60 18 57 1 61 19 58 1 62 19 59 1 63 19 60 1 64 20 61 1 65 20 62 1 66 20 63 1 67 22 64 1 68 24 65 1 69 24 66 1 70 25 67 1 71 25 68 1 72 25 69 1 73 26 70 1 74 26 71 1 75 27 72 1 76 27 73 1 77 28 74 1 78 29 75 1 @SUBSTRUCTURE 1 noname 1