@MOLECULE DB07579 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.3342 -0.0398 -0.1570 O.2 1 noname -0.2336 2 C1 2.3520 -0.7202 -0.5243 C.2 1 noname 0.1661 3 O2 2.4108 -1.4239 -1.6749 O.3 1 noname -0.2015 4 C2 1.0745 -0.7557 0.3360 C.3 1 noname 0.2539 5 O3 1.4021 -1.2843 1.6588 O.3 1 noname -0.3390 6 O4 0.4263 0.5481 0.3065 O.3 1 noname -0.3390 7 C3 0.1444 -1.7324 -0.3998 C.3 1 noname 0.0000 8 C4 0.5715 -0.7707 2.7327 C.3 1 noname 0.0799 9 C5 0.8027 1.4065 1.4035 C.3 1 noname 0.0799 10 C6 0.5967 0.7781 2.8236 C.3 1 noname 0.1148 11 O5 1.6088 1.1431 3.7758 O.3 1 noname -0.2109 12 C7 1.6040 2.4581 4.0136 C.2 1 noname 0.0326 13 O6 0.6308 3.2003 3.5191 O.3 1 noname -0.2269 14 N1 2.5067 3.0038 4.6983 N.2 1 noname -0.1819 15 C8 2.4713 4.3652 4.8438 C.3 1 noname 0.0637 16 C9 3.6039 4.7470 5.7709 C.3 1 noname 0.0637 17 N2 3.5285 6.1017 5.8830 N.2 1 noname -0.1819 18 C10 4.4646 6.6425 6.5395 C.2 1 noname 0.0326 19 O7 4.4473 7.9407 6.7649 O.3 1 noname -0.2109 20 O8 5.4592 5.9063 6.9990 O.3 1 noname -0.2269 21 C11 5.5142 8.2792 7.6349 C.3 1 noname 0.1148 22 C12 5.4859 7.6508 9.0791 C.3 1 noname 0.0799 23 C13 5.4726 9.8216 7.7332 C.3 1 noname 0.0799 24 O9 5.9083 8.5536 10.1235 O.3 1 noname -0.3390 25 O10 4.6657 10.2469 8.8480 O.3 1 noname -0.3390 26 C14 5.1443 9.7918 10.1496 C.3 1 noname 0.2539 27 C15 4.0126 9.6463 11.0606 C.2 1 noname 0.1661 28 C16 6.0801 10.8505 10.7366 C.3 1 noname 0.0000 29 O11 3.1516 8.7645 10.8517 O.2 1 noname -0.2336 30 O12 3.8961 10.4640 12.1284 O.3 1 noname -0.2015 31 H1 2.4006 -2.3631 -1.4764 H 1 noname 0.2215 32 H2 -0.4150 -2.3197 0.3284 H 1 noname 0.0291 33 H3 -0.5504 -1.1714 -1.0249 H 1 noname 0.0291 34 H4 0.7386 -2.3989 -1.0249 H 1 noname 0.0291 35 H5 -0.4436 -1.0629 2.4638 H 1 noname 0.0596 36 H6 1.0260 -1.1563 3.6452 H 1 noname 0.0596 37 H7 1.8741 1.5545 1.2679 H 1 noname 0.0596 38 H8 0.1210 2.2532 1.3227 H 1 noname 0.0596 39 H9 -0.3128 1.2015 3.2498 H 1 noname 0.0659 40 H10 0.1253 3.5858 4.2384 H 1 noname 0.2220 41 H11 2.6755 4.7712 3.8530 H 1 noname 0.0535 42 H12 1.5240 4.5826 5.3373 H 1 noname 0.0535 43 H13 3.4037 4.3509 6.7664 H 1 noname 0.0535 44 H14 4.5555 4.5378 5.2823 H 1 noname 0.0535 45 H15 5.4471 5.9152 7.9589 H 1 noname 0.2220 46 H16 6.3743 7.8439 7.1262 H 1 noname 0.0659 47 H17 4.4452 7.4345 9.3205 H 1 noname 0.0596 48 H18 6.2279 6.8527 9.1024 H 1 noname 0.0596 49 H19 6.4808 10.1663 7.9632 H 1 noname 0.0596 50 H20 4.9571 10.1962 6.8489 H 1 noname 0.0596 51 H21 6.0412 10.8065 11.8250 H 1 noname 0.0291 52 H22 7.0996 10.6601 10.4015 H 1 noname 0.0291 53 H23 5.7660 11.8390 10.4015 H 1 noname 0.0291 54 H24 3.8091 9.9377 12.9265 H 1 noname 0.2215 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 2 19 18 19 1 20 18 20 1 21 21 19 1 22 21 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 24 26 1 27 25 26 1 28 26 27 1 29 26 28 1 30 27 29 2 31 27 30 1 32 3 31 1 33 7 32 1 34 7 33 1 35 7 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 9 38 1 40 10 39 1 41 13 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 16 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 28 51 1 53 28 52 1 54 28 53 1 55 30 54 1 @SUBSTRUCTURE 1 noname 1