@MOLECULE 125285 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.3393 -4.2409 -4.5971 O.3 1 noname -0.3786 2 C1 -0.8833 -4.9556 -4.2464 C.3 1 noname 0.0599 3 C2 1.3105 -4.8972 -5.4738 C.3 1 noname 0.0599 4 C3 -0.5980 -6.4156 -3.7590 C.3 1 noname 0.0268 5 C4 1.3666 -6.4561 -5.3323 C.3 1 noname 0.0268 6 N1 0.7543 -6.8684 -4.0638 N.3 1 noname -0.1271 7 C5 1.4731 -7.5772 -3.0993 C.2 1 noname -0.0177 8 C6 2.6951 -7.0183 -2.6474 C.2 1 noname -0.0022 9 C7 1.0692 -8.8208 -2.5012 C.2 1 noname -0.0186 10 N2 3.4506 -7.6654 -1.7381 N.2 1 noname -0.2519 11 C8 1.8718 -9.5250 -1.5490 C.2 1 noname 0.0006 12 C9 3.1122 -8.8798 -1.2065 C.2 1 noname 0.0209 13 C10 1.4384 -10.7697 -0.9574 C.2 1 noname 0.0643 14 N3 4.0331 -9.4314 -0.3629 N.3 1 noname 0.0061 15 N4 0.1070 -10.9579 -0.6468 N.2 1 noname -0.2499 16 C11 2.2979 -11.8312 -0.5602 C.2 1 noname 0.0375 17 C12 5.3792 -9.5176 -0.5580 C.2 1 noname -0.0102 18 C13 -0.4067 -11.9887 0.0980 C.2 1 noname 0.0551 19 N5 3.5885 -12.1160 -0.7660 N.2 1 noname -0.2203 20 C14 1.7678 -12.8446 0.2435 C.2 1 noname 0.1149 21 C15 6.2075 -10.1264 0.4354 C.2 1 noname 0.0075 22 C16 5.9924 -9.0423 -1.7651 C.2 1 noname -0.0267 23 N6 0.4560 -12.9218 0.5798 N.2 1 noname -0.2290 24 C17 -1.8390 -12.0810 0.3655 C.3 1 noname 0.0663 25 C18 3.8445 -13.2287 -0.0490 C.2 1 noname -0.0476 26 N7 2.7448 -13.6856 0.5805 N.3 1 noname 0.0020 27 N8 7.5708 -10.2096 0.1891 N.2 1 noname -0.2277 28 C19 7.3945 -9.1271 -2.0041 C.2 1 noname 0.0027 29 C20 8.1561 -9.7331 -0.9756 C.2 1 noname 0.0324 30 O2 9.4917 -9.8510 -1.1328 O.3 1 noname -0.2487 31 C21 10.1333 -8.6964 -0.6115 C.3 1 noname 0.0440 32 H1 -1.2971 -4.4040 -3.4022 H 1 noname 0.0579 33 H2 -1.4434 -5.0257 -5.1789 H 1 noname 0.0579 34 H3 0.9539 -4.6816 -6.4810 H 1 noname 0.0579 35 H4 2.2754 -4.5127 -5.1434 H 1 noname 0.0579 36 H5 -0.6473 -6.4092 -2.6701 H 1 noname 0.0458 37 H6 -1.2462 -7.0804 -4.3300 H 1 noname 0.0458 38 H7 0.7369 -6.8840 -6.1124 H 1 noname 0.0458 39 H8 2.4147 -6.7461 -5.2578 H 1 noname 0.0458 40 H9 3.0658 -6.0599 -3.0110 H 1 noname 0.0857 41 H10 0.1080 -9.2506 -2.7832 H 1 noname 0.0648 42 H11 3.6798 -9.8182 0.5006 H 1 noname 0.1358 43 H12 5.8051 -10.5217 1.3680 H 1 noname 0.0857 44 H13 5.3641 -8.5963 -2.5361 H 1 noname 0.0641 45 H14 -2.0076 -12.0919 1.4423 H 1 noname 0.0312 46 H15 -2.3466 -11.2219 -0.0731 H 1 noname 0.0312 47 H16 -2.2322 -12.9982 -0.0731 H 1 noname 0.0312 48 H17 4.8240 -13.7026 0.0142 H 1 noname 0.1013 49 H18 2.6685 -14.4933 1.1820 H 1 noname 0.1552 50 H19 7.8560 -8.7514 -2.9173 H 1 noname 0.0667 51 H20 10.1142 -8.7308 0.4778 H 1 noname 0.0535 52 H21 11.1670 -8.6685 -0.9561 H 1 noname 0.0535 53 H22 9.6112 -7.8038 -0.9561 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 2 22 17 21 2 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 2 27 20 26 1 28 20 23 1 29 21 27 1 30 22 28 2 31 25 26 1 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 8 40 1 45 9 41 1 46 14 42 1 47 21 43 1 48 22 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 28 50 1 55 31 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1