@MOLECULE 91864527 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2043 4.1869 -0.7878 O.2 1 noname -0.2947 2 O2 5.3335 -4.7034 3.8157 O.3 1 noname -0.2189 3 O3 5.1378 -4.7529 1.5725 O.2 1 noname -0.2559 4 N1 1.4261 0.0465 -0.1537 N.3 1 noname -0.0316 5 C1 2.2609 -1.0897 -0.1700 C.3 1 noname -0.0544 6 C2 0.0894 0.0307 -0.0541 C.2 1 noname -0.0741 7 C3 -0.3672 1.3637 -0.1004 C.2 1 noname -0.0142 8 C4 2.6692 -1.4432 1.2615 C.3 1 noname -0.0365 9 C5 0.7428 2.1871 -0.2084 C.2 1 noname 0.0023 10 C6 1.8422 1.3272 -0.2357 C.2 1 noname -0.0601 11 C7 3.5750 -2.6761 1.2438 C.3 1 noname -0.0424 12 C8 0.7580 3.5754 -0.2754 C.2 1 noname 0.0706 13 C9 -0.7977 -1.0608 0.1664 C.2 1 noname -0.0416 14 C10 1.8432 4.2836 0.2273 C.2 1 noname -0.0142 15 C11 -1.7445 1.6917 0.0272 C.2 1 noname -0.0344 16 C12 1.8584 5.6719 0.1603 C.2 1 noname -0.0093 17 C13 3.9833 -3.0296 2.6754 C.3 1 noname 0.0335 18 C14 2.9436 6.3802 0.6630 C.2 1 noname -0.0350 19 C15 -2.1865 -0.7469 0.3548 C.2 1 noname -0.0508 20 C16 -2.6543 0.6089 0.2708 C.2 1 noname -0.0532 21 C17 4.0137 5.7001 1.2327 C.2 1 noname -0.0260 22 C18 2.9133 3.6036 0.7970 C.2 1 noname -0.0159 23 C19 3.9985 4.3118 1.2997 C.2 1 noname -0.0486 24 C20 0.7883 6.3520 -0.4094 C.2 1 noname -0.0379 25 C21 2.9588 7.7685 0.5960 C.2 1 noname -0.0466 26 C22 4.8476 -4.2061 2.6585 C.2 1 noname 0.1348 27 C23 5.1536 6.4441 1.7607 C.3 1 noname 0.0044 28 C24 0.8035 7.7403 -0.4764 C.2 1 noname -0.0556 29 C25 1.8887 8.4485 0.0263 C.2 1 noname -0.0566 30 H1 1.7238 -1.9288 -0.6123 H 1 noname 0.0472 31 H2 3.1523 -0.8772 -0.7601 H 1 noname 0.0472 32 H3 1.7777 -1.6557 1.8517 H 1 noname 0.0283 33 H4 3.2062 -0.6041 1.7039 H 1 noname 0.0283 34 H5 2.8157 1.6232 -0.3071 H 1 noname 0.0799 35 H6 3.0379 -3.5152 0.8015 H 1 noname 0.0272 36 H7 4.4664 -2.4636 0.6537 H 1 noname 0.0272 37 H8 -0.4617 -2.0235 0.1894 H 1 noname 0.0642 38 H9 -2.0719 2.6545 -0.0509 H 1 noname 0.0629 39 H10 3.0918 -3.2421 3.2655 H 1 noname 0.0372 40 H11 4.5203 -2.1905 3.1177 H 1 noname 0.0372 41 H12 -2.8496 -1.4967 0.5510 H 1 noname 0.0623 42 H13 -3.6486 0.8050 0.3861 H 1 noname 0.0622 43 H14 2.9022 2.5848 0.8461 H 1 noname 0.0630 44 H15 4.7838 3.8128 1.7177 H 1 noname 0.0625 45 H16 -0.0081 5.8322 -0.7783 H 1 noname 0.0629 46 H17 3.7552 8.2882 0.9649 H 1 noname 0.0629 47 H18 5.2660 6.2305 2.8237 H 1 noname 0.0280 48 H19 4.9870 7.5121 1.6203 H 1 noname 0.0280 49 H20 6.0589 6.1450 1.2323 H 1 noname 0.0280 50 H21 0.0182 8.2393 -0.8945 H 1 noname 0.0622 51 H22 1.8998 9.4673 -0.0229 H 1 noname 0.0622 52 H23 5.5190 -5.6622 3.8974 H 1 noname 0.2213 @BOND 1 1 12 2 2 2 26 1 3 2 52 1 4 3 26 2 5 4 5 1 6 4 6 1 7 4 10 1 8 5 8 1 9 5 30 1 10 5 31 1 11 6 7 1 12 6 13 2 13 7 9 1 14 7 15 2 15 8 11 1 16 8 32 1 17 8 33 1 18 9 10 2 19 9 12 1 20 10 34 1 21 11 17 1 22 11 35 1 23 11 36 1 24 12 14 1 25 13 19 1 26 13 37 1 27 14 16 1 28 14 22 2 29 15 20 1 30 15 38 1 31 16 18 1 32 16 24 2 33 17 26 1 34 17 39 1 35 17 40 1 36 18 21 1 37 18 25 2 38 19 20 2 39 19 41 1 40 20 42 1 41 21 23 2 42 21 27 1 43 22 23 1 44 22 43 1 45 23 44 1 46 24 28 1 47 24 45 1 48 25 29 1 49 25 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 29 2 54 28 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1