@MOLECULE 119057575 82 85 1 SMALL USER_CHARGES @ATOM 1 O1 2.3641 2.8682 1.7577 O.3 1 noname -0.2052 2 O2 1.3425 -5.0527 3.5277 O.3 1 noname -0.2056 3 O3 -2.4617 0.5700 5.5726 O.3 1 noname -0.2120 4 O4 4.0480 4.0142 2.5977 O.2 1 noname -0.2551 5 O5 0.5847 9.7822 -2.3269 O.3 1 noname -0.2096 6 O6 2.1690 -6.4751 5.0262 O.2 1 noname -0.2551 7 O7 -0.2529 9.3977 -0.2166 O.2 1 noname -0.2545 8 N1 -1.8646 0.9887 4.5128 N.2 1 noname -0.2142 9 C1 0.0429 2.7066 0.7857 C.3 1 noname 0.0010 10 C2 -0.6032 2.3816 2.2376 C.3 1 noname -0.0248 11 C3 0.3808 -0.0519 2.0591 C.3 1 noname -0.0248 12 C4 -0.9155 0.8134 2.3094 C.3 1 noname 0.0065 13 C5 0.0161 -1.5051 1.5441 C.3 1 noname -0.0256 14 C6 -0.1010 4.2710 0.7456 C.3 1 noname -0.0306 15 C7 1.5139 2.1298 0.8653 C.3 1 noname 0.0735 16 C8 1.5551 0.6324 1.2575 C.3 1 noname -0.0215 17 C9 -1.9038 3.3077 2.2126 C.3 1 noname -0.0489 18 C10 -0.9918 -2.1689 2.5981 C.3 1 noname -0.0279 19 C11 -1.5349 4.5060 1.3142 C.3 1 noname -0.0492 20 C12 -1.5648 0.2522 3.5016 C.2 1 noname 0.0621 21 C13 -1.8869 -1.1799 3.4664 C.3 1 noname -0.0083 22 C14 1.3603 -2.3472 1.3908 C.3 1 noname -0.0448 23 C15 -0.6822 2.1148 -0.4867 C.3 1 noname -0.0566 24 C16 0.1741 5.0572 -0.6012 C.3 1 noname -0.0403 25 C17 -0.2953 -3.2372 3.4941 C.3 1 noname -0.0223 26 C18 -0.6845 -1.5278 0.1251 C.3 1 noname -0.0591 27 C19 1.1374 -3.8717 1.3983 C.3 1 noname -0.0255 28 C20 0.3948 -4.3725 2.6745 C.3 1 noname 0.0676 29 C21 -0.0211 6.5923 -0.3854 C.3 1 noname -0.0411 30 C22 1.5847 4.7660 -1.1893 C.3 1 noname -0.0622 31 C23 0.2389 7.5188 -1.6034 C.3 1 noname 0.0339 32 C24 3.5925 3.4458 1.5858 C.2 1 noname 0.1394 33 C25 4.4985 3.3719 0.4174 C.3 1 noname 0.0220 34 C26 1.1722 -6.1237 4.3626 C.2 1 noname 0.1392 35 C27 0.1507 8.9623 -1.3222 C.2 1 noname 0.1390 36 C28 -0.0811 -6.8824 4.5380 C.3 1 noname 0.0220 37 C29 0.7496 11.1990 -2.2904 C.3 1 noname 0.0453 38 H1 0.1134 2.6952 3.1322 H 1 noname 0.0316 39 H2 0.8356 -0.2076 3.0525 H 1 noname 0.0316 40 H3 -1.6475 0.6516 1.5318 H 1 noname 0.0371 41 H4 0.5901 4.6924 1.4797 H 1 noname 0.0312 42 H5 1.9805 2.1604 -0.1158 H 1 noname 0.0615 43 H6 1.6797 0.1125 0.3204 H 1 noname 0.0296 44 H7 2.4863 0.4451 1.8053 H 1 noname 0.0296 45 H8 -2.7480 2.7583 1.8096 H 1 noname 0.0270 46 H9 -2.1447 3.6544 3.2236 H 1 noname 0.0270 47 H10 -1.7266 -2.7713 2.0454 H 1 noname 0.0313 48 H11 -2.2753 4.5836 0.5089 H 1 noname 0.0270 49 H12 -1.5693 5.4298 1.8972 H 1 noname 0.0270 50 H13 -2.9233 -1.2464 3.1229 H 1 noname 0.0332 51 H14 -1.8982 -1.5661 4.4872 H 1 noname 0.0332 52 H15 1.8765 -2.1117 0.4492 H 1 noname 0.0273 53 H16 2.0702 -2.1253 2.1980 H 1 noname 0.0273 54 H17 -0.1575 2.4060 -1.3841 H 1 noname 0.0237 55 H18 -1.7073 2.4646 -0.5918 H 1 noname 0.0237 56 H19 -0.7054 1.0404 -0.4914 H 1 noname 0.0237 57 H20 -0.5562 4.7678 -1.3420 H 1 noname 0.0303 58 H21 -1.0388 -3.7182 4.1395 H 1 noname 0.0296 59 H22 0.4215 -2.7286 4.1429 H 1 noname 0.0296 60 H23 -0.9179 -2.5406 -0.2065 H 1 noname 0.0236 61 H24 -1.6356 -0.9970 0.1246 H 1 noname 0.0236 62 H25 -0.0482 -1.0984 -0.6496 H 1 noname 0.0236 63 H26 0.5625 -4.1172 0.5074 H 1 noname 0.0293 64 H27 2.0990 -4.3797 1.2674 H 1 noname 0.0293 65 H28 -0.3934 -5.0684 2.3558 H 1 noname 0.0609 66 H29 -1.0480 6.7794 -0.0675 H 1 noname 0.0275 67 H30 0.6471 6.8953 0.4219 H 1 noname 0.0275 68 H31 1.7535 5.2904 -2.1143 H 1 noname 0.0233 69 H32 1.7600 3.7431 -1.4760 H 1 noname 0.0233 70 H33 2.3314 5.0988 -0.4847 H 1 noname 0.0233 71 H34 -0.4111 7.2453 -2.4394 H 1 noname 0.0372 72 H35 1.2671 7.3904 -1.9167 H 1 noname 0.0372 73 H36 -2.5250 1.3526 6.1570 H 1 noname 0.2481 74 H37 5.1037 4.2820 0.3591 H 1 noname 0.0336 75 H38 3.9610 3.2754 -0.5201 H 1 noname 0.0336 76 H39 5.1598 2.5136 0.5363 H 1 noname 0.0336 77 H40 -0.8636 -6.2136 4.8963 H 1 noname 0.0336 78 H41 -0.3812 -7.3140 3.5831 H 1 noname 0.0336 79 H42 0.0756 -7.6802 5.2640 H 1 noname 0.0336 80 H43 1.1123 11.5476 -3.2573 H 1 noname 0.0536 81 H44 -0.2081 11.6706 -2.0699 H 1 noname 0.0536 82 H45 1.4704 11.4610 -1.5159 H 1 noname 0.0536 @BOND 1 15 1 1 2 1 32 1 3 28 2 1 4 2 34 1 5 3 8 1 6 3 73 1 7 4 32 2 8 5 35 1 9 5 37 1 10 6 34 2 11 7 35 2 12 8 20 2 13 9 10 1 14 9 14 1 15 9 15 1 16 9 23 1 17 10 12 1 18 10 17 1 19 10 38 1 20 11 12 1 21 11 13 1 22 11 16 1 23 11 39 1 24 12 20 1 25 12 40 1 26 13 18 1 27 13 22 1 28 13 26 1 29 14 19 1 30 14 24 1 31 14 41 1 32 15 16 1 33 15 42 1 34 16 43 1 35 16 44 1 36 17 19 1 37 17 45 1 38 17 46 1 39 18 21 1 40 18 25 1 41 18 47 1 42 19 48 1 43 19 49 1 44 20 21 1 45 21 50 1 46 21 51 1 47 22 27 1 48 22 52 1 49 22 53 1 50 23 54 1 51 23 55 1 52 23 56 1 53 24 29 1 54 24 30 1 55 24 57 1 56 25 28 1 57 25 58 1 58 25 59 1 59 26 60 1 60 26 61 1 61 26 62 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 65 1 66 29 31 1 67 29 66 1 68 29 67 1 69 30 68 1 70 30 69 1 71 30 70 1 72 31 35 1 73 31 71 1 74 31 72 1 75 32 33 1 76 33 74 1 77 33 75 1 78 33 76 1 79 34 36 1 80 36 77 1 81 36 78 1 82 36 79 1 83 37 80 1 84 37 81 1 85 37 82 1 @SUBSTRUCTURE 1 noname 1