@MOLECULE 142047 62 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.5192 0.2712 -0.1514 O.3 1 noname -0.3533 2 C1 1.9085 1.5608 -0.3370 C.2 1 noname 0.1319 3 C2 0.1849 0.2809 0.0361 C.2 1 noname 0.0336 4 N1 0.8474 2.3910 -0.2708 N.2 1 noname -0.2002 5 N2 3.1712 1.9526 -0.5554 N.3 1 noname -0.0643 6 C3 -0.2225 1.6212 -0.0410 C.2 1 noname 0.0476 7 C4 -0.6969 -0.8056 0.2711 C.2 1 noname 0.0064 8 C5 -1.5763 1.9747 0.1119 C.2 1 noname 0.0242 9 C6 -2.0630 -0.4402 0.4259 C.2 1 noname -0.0125 10 C7 -2.5274 0.9254 0.3474 C.2 1 noname -0.0094 11 C8 -3.9410 1.2223 0.4615 C.2 1 noname 0.0331 12 N3 -4.8398 0.1870 0.4636 N.2 1 noname -0.1964 13 C9 -4.4693 2.5605 0.5367 C.2 1 noname -0.0007 14 C10 -6.1735 0.3953 0.4884 C.2 1 noname 0.0669 15 C11 -5.8550 2.8087 0.5589 C.2 1 noname 0.0064 16 N4 -7.0206 -0.6356 0.4763 N.2 1 noname -0.2053 17 C12 -6.7286 1.7115 0.5075 C.2 1 noname 0.0165 18 C13 -8.3600 -0.4389 0.4575 C.2 1 noname 0.0723 19 N5 -8.0867 1.8876 0.4671 N.2 1 noname -0.2210 20 N6 -9.0572 -1.5332 0.3737 N.3 1 noname -0.0851 21 C14 -8.9505 0.8399 0.4331 C.2 1 noname 0.0293 22 C15 -9.0568 -2.3149 -0.7877 C.3 1 noname 0.0215 23 C16 -9.2067 -2.5025 1.3708 C.3 1 noname 0.0215 24 C17 -8.8340 -3.4640 0.2088 C.3 1 noname 0.0361 25 N7 -9.7026 -4.6377 -0.0030 N.3 1 noname -0.2952 26 C18 -9.6229 -5.5750 1.1710 C.3 1 noname 0.0115 27 C19 -9.4894 -5.2369 -1.3699 C.3 1 noname 0.0115 28 C20 -9.6938 -7.1189 0.8493 C.3 1 noname 0.0111 29 C21 -8.5685 -6.4976 -1.4075 C.3 1 noname 0.0111 30 N8 -8.9928 -7.5094 -0.4032 N.3 1 noname -0.3004 31 C22 -7.8622 -8.3776 -0.0785 C.3 1 noname 0.0012 32 C23 -8.3710 -9.6326 0.6336 C.3 1 noname -0.0285 33 C24 -7.1878 -10.5412 0.9734 C.3 1 noname -0.0489 34 C25 -8.0785 -10.8622 -0.2286 C.3 1 noname -0.0489 35 H1 3.9063 1.2649 -0.6377 H 1 noname 0.1278 36 H2 3.3879 2.9356 -0.6377 H 1 noname 0.1278 37 H3 -0.3525 -1.8382 0.3282 H 1 noname 0.0651 38 H4 -1.8767 3.0206 0.0503 H 1 noname 0.0653 39 H5 -2.7821 -1.2380 0.6118 H 1 noname 0.0630 40 H6 -3.7958 3.4165 0.5784 H 1 noname 0.0646 41 H7 -6.2424 3.8260 0.6146 H 1 noname 0.0647 42 H8 -10.0261 1.0108 0.3900 H 1 noname 0.0873 43 H9 -10.0457 -2.3385 -1.2454 H 1 noname 0.0452 44 H10 -8.1780 -2.1094 -1.3990 H 1 noname 0.0452 45 H11 -8.4212 -2.4176 2.1218 H 1 noname 0.0452 46 H12 -10.2484 -2.5911 1.6793 H 1 noname 0.0452 47 H13 -7.9161 -4.0513 0.2379 H 1 noname 0.0494 48 H14 -8.6324 -5.3966 1.5895 H 1 noname 0.0444 49 H15 -10.5121 -5.3454 1.7581 H 1 noname 0.0444 50 H16 -10.4776 -5.5719 -1.6850 H 1 noname 0.0444 51 H17 -8.9701 -4.4634 -1.9358 H 1 noname 0.0444 52 H18 -9.1497 -7.6334 1.6414 H 1 noname 0.0443 53 H19 -10.7413 -7.3568 0.6644 H 1 noname 0.0443 54 H20 -8.7114 -6.9732 -2.3778 H 1 noname 0.0443 55 H21 -7.5730 -6.1798 -1.0976 H 1 noname 0.0443 56 H22 -7.4397 -8.6900 -1.0335 H 1 noname 0.0433 57 H23 -7.2509 -7.8214 0.6321 H 1 noname 0.0433 58 H24 -9.2367 -9.2472 1.1722 H 1 noname 0.0316 59 H25 -6.2020 -10.1408 0.7368 H 1 noname 0.0270 60 H26 -7.3207 -11.1834 1.8441 H 1 noname 0.0270 61 H27 -8.7608 -11.7024 -0.0994 H 1 noname 0.0270 62 H28 -7.6421 -10.6598 -1.2067 H 1 noname 0.0270 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 32 34 1 40 33 34 1 41 5 35 1 42 5 36 1 43 7 37 1 44 8 38 1 45 9 39 1 46 13 40 1 47 15 41 1 48 21 42 1 49 22 43 1 50 22 44 1 51 23 45 1 52 23 46 1 53 24 47 1 54 26 48 1 55 26 49 1 56 27 50 1 57 27 51 1 58 28 52 1 59 28 53 1 60 29 54 1 61 29 55 1 62 31 56 1 63 31 57 1 64 32 58 1 65 33 59 1 66 33 60 1 67 34 61 1 68 34 62 1 @SUBSTRUCTURE 1 noname 1