@MOLECULE 89490277 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7401 4.3063 -2.2517 O.3 1 noname -0.3746 2 O2 -1.1556 1.6137 -3.3356 O.2 1 noname -0.2826 3 O3 -1.5599 2.4403 -0.7166 O.3 1 noname -0.2758 4 O4 -0.8454 0.9064 -5.6531 O.3 1 noname -0.2831 5 O5 -5.7151 2.6030 -2.7688 O.2 1 noname -0.2815 6 O6 0.0007 0.2443 -7.9130 O.3 1 noname -0.2786 7 O7 -5.4264 1.9399 0.0814 O.2 1 noname -0.2893 8 O8 0.1718 -0.3579 -12.4809 O.2 1 noname -0.2771 9 N1 -4.9401 5.6645 -1.7599 N.3 1 noname -0.2990 10 N2 -1.7692 5.1366 -9.9698 N.3 1 noname -0.1399 11 N3 -3.6355 0.6644 -0.0534 N.3 1 noname -0.0816 12 N4 -0.0485 0.7271 -10.5661 N.3 1 noname -0.1319 13 C1 -2.9811 4.7993 -3.2002 C.3 1 noname 0.0251 14 C2 -1.9722 3.6980 -2.6817 C.3 1 noname 0.1784 15 C3 -2.9180 5.1227 -4.7343 C.3 1 noname -0.0374 16 C4 -1.7679 4.4614 -5.5451 C.3 1 noname -0.0053 17 C5 -4.4939 4.6239 -2.7527 C.3 1 noname 0.0797 18 C6 -1.5033 3.0694 -5.1245 C.2 1 noname 0.0854 19 C7 -1.5533 2.7463 -3.7448 C.2 1 noname 0.1328 20 C8 -2.1018 4.6673 -7.0605 C.3 1 noname 0.0203 21 C9 -2.5096 2.9087 -1.5498 C.2 1 noname 0.0462 22 C10 -4.7133 3.2224 -2.3138 C.2 1 noname 0.1520 23 C11 -1.4819 3.6702 -7.9596 C.2 1 noname -0.0321 24 C12 -1.1499 2.1428 -6.0561 C.2 1 noname 0.0061 25 C13 -3.8281 2.6141 -1.4314 C.2 1 noname 0.1167 26 C14 -1.0425 2.4141 -7.4261 C.2 1 noname -0.0028 27 C15 -1.3735 3.9611 -9.3534 C.2 1 noname -0.0356 28 C16 -6.3666 5.4566 -1.3400 C.3 1 noname -0.0129 29 C17 -4.7508 7.0908 -2.2072 C.3 1 noname -0.0129 30 C18 -0.5078 1.4469 -8.3235 C.2 1 noname 0.0074 31 C19 -4.3145 1.7457 -0.4548 C.2 1 noname 0.0503 32 C20 -0.7626 2.9900 -10.1746 C.2 1 noname -0.0309 33 C21 -0.4669 1.7000 -9.7076 C.2 1 noname -0.0004 34 C22 -0.9827 6.3342 -9.9127 C.3 1 noname -0.0087 35 C23 -2.8415 5.1867 -10.9030 C.3 1 noname -0.0087 36 C24 -0.5041 0.4723 -11.8278 C.2 1 noname 0.1284 37 C25 -1.6772 1.0309 -12.5022 C.3 1 noname 0.0098 38 H1 -2.5926 5.6869 -2.7085 H 1 noname 0.0362 39 H2 -3.8432 4.8063 -5.2261 H 1 noname 0.0278 40 H3 -2.8829 6.2236 -4.8401 H 1 noname 0.0278 41 H4 -0.8523 5.0227 -5.2969 H 1 noname 0.0358 42 H5 -5.1629 4.7527 -3.6090 H 1 noname 0.0557 43 H6 -3.1698 4.6324 -7.2827 H 1 noname 0.0323 44 H7 -1.7546 5.6665 -7.2640 H 1 noname 0.0323 45 H8 -0.3690 4.7625 -3.0337 H 1 noname 0.2120 46 H9 -5.0973 7.7675 -1.4283 H 1 noname 0.0394 47 H10 -3.7179 7.3699 -2.4254 H 1 noname 0.0394 48 H11 -5.3402 7.2861 -3.0989 H 1 noname 0.0394 49 H12 -6.6518 6.1721 -0.5722 H 1 noname 0.0394 50 H13 -7.0296 5.5836 -2.1943 H 1 noname 0.0394 51 H14 -6.5583 4.4665 -0.9214 H 1 noname 0.0394 52 H15 -1.9747 2.0539 0.0646 H 1 noname 0.2179 53 H16 -0.5407 3.2092 -11.1451 H 1 noname 0.0657 54 H17 -1.4590 0.2664 -6.0705 H 1 noname 0.2182 55 H18 -2.8083 0.4317 -0.5103 H 1 noname 0.1274 56 H19 -3.9421 0.1374 0.7071 H 1 noname 0.1274 57 H20 -0.1315 -0.4239 -8.6177 H 1 noname 0.2182 58 H21 -2.9701 6.2106 -11.2541 H 1 noname 0.0398 59 H22 -3.7591 4.8501 -10.4205 H 1 noname 0.0398 60 H23 -2.6170 4.5378 -11.7495 H 1 noname 0.0398 61 H24 -1.4872 7.1269 -10.4651 H 1 noname 0.0398 62 H25 -0.8584 6.6380 -8.8733 H 1 noname 0.0398 63 H26 -0.0046 6.1479 -10.3562 H 1 noname 0.0398 64 H27 0.6584 0.1581 -10.2415 H 1 noname 0.1371 65 H28 -2.5737 0.7906 -11.9305 H 1 noname 0.0324 66 H29 -1.7588 0.6047 -13.5021 H 1 noname 0.0324 67 H30 -1.5728 2.1134 -12.5760 H 1 noname 0.0324 @BOND 1 14 1 1 2 1 45 1 3 2 19 2 4 3 21 1 5 3 52 1 6 4 24 1 7 4 54 1 8 5 22 2 9 6 30 1 10 6 57 1 11 7 31 2 12 8 36 2 13 17 9 1 14 9 28 1 15 9 29 1 16 10 27 1 17 10 34 1 18 10 35 1 19 11 31 1 20 11 55 1 21 11 56 1 22 12 33 1 23 12 36 1 24 12 64 1 25 13 14 1 26 13 15 1 27 13 17 1 28 13 38 1 29 14 19 1 30 14 21 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 18 1 35 16 20 1 36 16 41 1 37 17 22 1 38 17 42 1 39 18 19 1 40 18 24 2 41 20 23 1 42 20 43 1 43 20 44 1 44 21 25 2 45 22 25 1 46 23 26 1 47 23 27 2 48 24 26 1 49 25 31 1 50 26 30 2 51 27 32 1 52 28 49 1 53 28 50 1 54 28 51 1 55 29 46 1 56 29 47 1 57 29 48 1 58 30 33 1 59 32 33 2 60 32 53 1 61 34 61 1 62 34 62 1 63 34 63 1 64 35 58 1 65 35 59 1 66 35 60 1 67 36 37 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1