@MOLECULE 91810614 65 66 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2816 2.7912 2.5877 O.3 1 noname -0.2673 2 O2 0.4537 4.2841 1.0818 O.3 1 noname -0.2760 3 O3 -12.4294 0.9904 -1.5137 O.3 1 noname -0.2673 4 O4 -12.8326 -1.0201 0.3037 O.3 1 noname -0.2684 5 N1 -5.2733 -0.1224 -0.8431 N.3 1 noname -0.3163 6 N2 -0.1921 -1.4012 -2.6814 N.1 1 noname -0.1920 7 C1 -0.4665 -1.0767 -0.2077 C.3 1 noname 0.0846 8 C2 0.5368 -1.9599 0.5369 C.3 1 noname -0.0242 9 C3 -1.8889 -1.4631 0.2027 C.3 1 noname -0.0288 10 C4 -2.8922 -0.5800 -0.5419 C.3 1 noname -0.0388 11 C5 -0.2262 0.3234 0.1291 C.2 1 noname -0.0492 12 C6 1.9592 -1.5735 0.1266 C.3 1 noname -0.0609 13 C7 0.2849 -3.4271 0.1840 C.3 1 noname -0.0609 14 C8 -4.3146 -0.9663 -0.1316 C.3 1 noname -0.0047 15 C9 -0.3176 -1.2528 -1.5500 C.1 1 noname 0.0689 16 C10 -0.8777 0.8991 1.2137 C.2 1 noname -0.0130 17 C11 0.6541 1.0808 -0.6348 C.2 1 noname -0.0540 18 C12 -0.6489 2.2321 1.5343 C.2 1 noname 0.0261 19 C13 -6.6325 -0.4916 -0.4510 C.3 1 noname -0.0008 20 C14 0.8830 2.4138 -0.3141 C.2 1 noname -0.0213 21 C15 0.2314 2.9894 0.7704 C.2 1 noname 0.0240 22 C16 -7.6357 0.3915 -1.1956 C.3 1 noname 0.0128 23 C17 -8.9931 0.0228 -0.8040 C.2 1 noname -0.0587 24 C18 -10.0807 0.6918 -1.3532 C.2 1 noname -0.0242 25 C19 -9.1976 -0.9971 0.1179 C.2 1 noname -0.0650 26 C20 -2.5126 3.3529 2.1567 C.3 1 noname 0.0424 27 C21 -11.3730 0.3407 -0.9803 C.2 1 noname 0.0237 28 C22 -10.4899 -1.3481 0.4907 C.2 1 noname -0.0236 29 C23 -11.5776 -0.6792 -0.0584 C.2 1 noname 0.0178 30 C24 -12.8451 0.3260 -2.6978 C.3 1 noname 0.0424 31 C25 -13.2273 -0.2474 1.4277 C.3 1 noname 0.0424 32 H1 0.4176 -1.8189 1.6112 H 1 noname 0.0316 33 H2 -2.0683 -2.5084 -0.0488 H 1 noname 0.0287 34 H3 -2.0081 -1.3222 1.2769 H 1 noname 0.0287 35 H4 -2.7730 -0.7209 -1.6162 H 1 noname 0.0280 36 H5 -2.7128 0.4653 -0.2905 H 1 noname 0.0280 37 H6 2.6739 -2.2027 0.6571 H 1 noname 0.0234 38 H7 0.9997 -4.0563 0.7145 H 1 noname 0.0234 39 H8 -0.7284 -3.7024 0.4763 H 1 noname 0.0234 40 H9 0.4041 -3.5680 -0.8903 H 1 noname 0.0234 41 H10 2.0783 -1.7144 -0.9477 H 1 noname 0.0234 42 H11 2.1386 -0.5282 0.3780 H 1 noname 0.0234 43 H12 -4.4940 -2.0116 -0.3830 H 1 noname 0.0427 44 H13 -4.4338 -0.8254 0.9427 H 1 noname 0.0427 45 H14 -1.5237 0.3433 1.7742 H 1 noname 0.0654 46 H15 1.1322 0.6583 -1.4306 H 1 noname 0.0627 47 H16 -5.1050 0.8577 -0.6073 H 1 noname 0.1222 48 H17 -6.8119 -1.5370 -0.7024 H 1 noname 0.0431 49 H18 -6.7516 -0.3507 0.6233 H 1 noname 0.0431 50 H19 1.5289 2.9695 -0.8747 H 1 noname 0.0651 51 H20 -7.5165 0.2506 -2.2699 H 1 noname 0.0329 52 H21 -7.4563 1.4368 -0.9442 H 1 noname 0.0329 53 H22 1.0953 4.6671 0.4478 H 1 noname 0.2183 54 H23 -9.9306 1.4402 -2.0297 H 1 noname 0.0654 55 H24 -8.3995 -1.4880 0.5209 H 1 noname 0.0626 56 H25 -3.0235 3.8043 3.0072 H 1 noname 0.0535 57 H26 -3.1395 2.5701 1.7299 H 1 noname 0.0535 58 H27 -2.3195 4.1155 1.4022 H 1 noname 0.0535 59 H28 -10.6400 -2.0966 1.1672 H 1 noname 0.0651 60 H29 -13.6980 0.8506 -3.1284 H 1 noname 0.0535 61 H30 -13.1315 -0.6981 -2.4583 H 1 noname 0.0535 62 H31 -12.0249 0.3155 -3.4156 H 1 noname 0.0535 63 H32 -14.2407 -0.5227 1.7201 H 1 noname 0.0535 64 H33 -13.1986 0.8111 1.1692 H 1 noname 0.0535 65 H34 -12.5457 -0.4376 2.2568 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 26 1 3 2 21 1 4 2 53 1 5 3 27 1 6 3 30 1 7 4 29 1 8 4 31 1 9 5 14 1 10 5 19 1 11 5 47 1 12 6 15 3 13 7 8 1 14 7 9 1 15 7 11 1 16 7 15 1 17 8 12 1 18 8 13 1 19 8 32 1 20 9 10 1 21 9 33 1 22 9 34 1 23 10 14 1 24 10 35 1 25 10 36 1 26 11 16 2 27 11 17 1 28 12 37 1 29 12 41 1 30 12 42 1 31 13 38 1 32 13 39 1 33 13 40 1 34 14 43 1 35 14 44 1 36 16 18 1 37 16 45 1 38 17 20 2 39 17 46 1 40 18 21 2 41 19 22 1 42 19 48 1 43 19 49 1 44 20 21 1 45 20 50 1 46 22 23 1 47 22 51 1 48 22 52 1 49 23 24 2 50 23 25 1 51 24 27 1 52 24 54 1 53 25 28 2 54 25 55 1 55 26 56 1 56 26 57 1 57 26 58 1 58 27 29 2 59 28 29 1 60 28 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 @SUBSTRUCTURE 1 noname 1