@MOLECULE 91800273 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.0466 -6.7536 1.2408 O.3 1 noname -0.3331 2 O2 -1.0946 -5.8231 3.0465 O.3 1 noname -0.3370 3 O3 -1.3928 -10.5584 2.0837 O.3 1 noname -0.3873 4 O4 0.2810 -8.9849 3.9387 O.3 1 noname -0.3849 5 O5 -0.9739 -9.4701 -0.6674 O.3 1 noname -0.3869 6 O6 -2.0685 -5.0739 0.1308 O.3 1 noname -0.2098 7 O7 -3.2401 -6.9242 0.6562 O.2 1 noname -0.2442 8 N1 -4.1587 0.5719 5.6764 N.1 1 noname -0.1841 9 N2 -5.8011 -10.8375 5.4256 N.1 1 noname -0.1841 10 C1 -0.6771 -9.3796 1.7451 C.3 1 noname 0.1139 11 C2 -0.6126 -8.4423 2.9777 C.3 1 noname 0.1334 12 C3 -1.3226 -8.7232 0.4888 C.3 1 noname 0.1186 13 C4 -0.2141 -6.9384 2.6756 C.3 1 noname 0.1881 14 C5 -0.9418 -7.2267 0.2751 C.3 1 noname 0.1743 15 C6 -1.6431 -5.6503 4.3819 C.3 1 noname 0.1109 16 C7 -2.1429 -6.4015 0.3640 C.2 1 noname 0.1515 17 C8 -2.6013 -6.7642 4.5892 C.2 1 noname -0.0288 18 C9 -2.2395 -4.2728 4.6681 C.2 1 noname -0.0288 19 C10 -3.6101 -7.0775 3.6047 C.2 1 noname -0.0340 20 C11 -1.4142 -3.1010 4.5022 C.2 1 noname -0.0340 21 C12 -2.4656 -7.5144 5.8007 C.2 1 noname -0.0340 22 C13 -3.5917 -4.0852 5.1542 C.2 1 noname -0.0340 23 C14 -1.9229 -1.7885 4.7769 C.2 1 noname -0.0134 24 C15 -4.4789 -8.1811 3.8328 C.2 1 noname -0.0134 25 C16 -4.1205 -2.7910 5.4344 C.2 1 noname -0.0134 26 C17 -3.3459 -8.6123 6.0284 C.2 1 noname -0.0134 27 C18 -4.3267 -8.9321 5.0391 C.2 1 noname -0.0052 28 C19 -3.2734 -1.6580 5.2319 C.2 1 noname -0.0052 29 C20 -3.7422 -0.4772 5.4673 C.1 1 noname 0.0596 30 C21 -5.1074 -9.9410 5.2438 C.1 1 noname 0.0596 31 H1 0.3425 -9.6663 1.4876 H 1 noname 0.0658 32 H2 -1.6000 -8.3987 3.4374 H 1 noname 0.0682 33 H3 -2.4039 -8.7423 0.6243 H 1 noname 0.0662 34 H4 0.7331 -6.7696 3.1788 H 1 noname 0.0952 35 H5 -0.5767 -7.0741 -0.7406 H 1 noname 0.0743 36 H6 -0.8207 -5.7603 5.0888 H 1 noname 0.0708 37 H7 -0.9366 -11.0174 2.8196 H 1 noname 0.2106 38 H8 -0.0363 -9.8694 4.2170 H 1 noname 0.2108 39 H9 -1.3019 -10.3889 -0.5740 H 1 noname 0.2107 40 H10 -3.6987 -6.5158 2.7580 H 1 noname 0.0627 41 H11 -0.4512 -3.2081 4.1836 H 1 noname 0.0627 42 H12 -1.7529 -7.2682 6.4877 H 1 noname 0.0627 43 H13 -4.1829 -4.9035 5.3003 H 1 noname 0.0627 44 H14 -2.6859 -4.4616 0.5828 H 1 noname 0.2214 45 H15 -1.3343 -0.9651 4.6505 H 1 noname 0.0636 46 H16 -5.1946 -8.4307 3.1502 H 1 noname 0.0636 47 H17 -5.0769 -2.6770 5.7700 H 1 noname 0.0636 48 H18 -3.2768 -9.1617 6.8850 H 1 noname 0.0636 @BOND 1 1 13 1 2 1 14 1 3 13 2 1 4 2 15 1 5 10 3 1 6 3 37 1 7 11 4 1 8 4 38 1 9 12 5 1 10 5 39 1 11 6 16 1 12 6 44 1 13 7 16 2 14 8 29 3 15 9 30 3 16 10 11 1 17 10 12 1 18 10 31 1 19 11 13 1 20 11 32 1 21 12 14 1 22 12 33 1 23 13 34 1 24 14 16 1 25 14 35 1 26 15 17 1 27 15 18 1 28 15 36 1 29 17 19 2 30 17 21 1 31 18 20 2 32 18 22 1 33 19 24 1 34 19 40 1 35 20 23 1 36 20 41 1 37 21 26 2 38 21 42 1 39 22 25 2 40 22 43 1 41 23 28 2 42 23 45 1 43 24 27 2 44 24 46 1 45 25 28 1 46 25 47 1 47 26 27 1 48 26 48 1 49 27 30 1 50 28 29 1 @SUBSTRUCTURE 1 noname 1