@MOLECULE DB00868 95 95 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3287 -1.7595 1.8761 O.2 1 noname -0.2589 2 C1 0.4176 -1.4094 0.9364 C.2 1 noname 0.0813 3 O2 0.8336 -2.3192 0.0299 O.3 1 noname -0.2063 4 C2 0.8192 -0.0833 0.8248 C.2 1 noname -0.0370 5 C3 0.0144 -3.4363 -0.2822 C.3 1 noname 0.0802 6 C4 1.6491 0.3059 -0.2201 C.2 1 noname -0.0073 7 C5 0.3908 0.8534 1.7581 C.2 1 noname -0.0073 8 C6 0.7140 -4.3049 -1.3296 C.3 1 noname 0.0709 9 C7 2.0507 1.6320 -0.3316 C.2 1 noname -0.0501 10 C8 0.7924 2.1795 1.6466 C.2 1 noname -0.0501 11 O3 -0.1052 -5.4220 -1.6417 O.3 1 noname -0.3765 12 C9 1.6223 2.5687 0.6017 C.2 1 noname -0.0085 13 C10 0.5440 -6.2281 -2.6139 C.3 1 noname 0.0702 14 N1 2.0094 3.8471 0.4941 N.3 1 noname -0.1415 15 C11 -0.3386 -7.4318 -2.9502 C.3 1 noname 0.0702 16 C12 1.0789 4.5553 -0.2938 C.3 1 noname 0.0000 17 O4 0.3106 -8.2379 -3.9223 O.3 1 noname -0.3765 18 C13 1.5209 6.0149 -0.4166 C.3 1 noname -0.0405 19 C14 -0.5085 -9.3550 -4.2344 C.3 1 noname 0.0702 20 C15 0.5112 6.7833 -1.2715 C.3 1 noname -0.0549 21 C16 0.1910 -10.2236 -5.2819 C.3 1 noname 0.0702 22 C17 0.9532 8.2429 -1.3943 C.3 1 noname -0.0653 23 O5 -0.6282 -11.3407 -5.5940 O.3 1 noname -0.3765 24 C18 0.0210 -12.1468 -6.5661 C.3 1 noname 0.0702 25 C19 -0.8616 -13.3505 -6.9024 C.3 1 noname 0.0702 26 O6 -0.2123 -14.1566 -7.8746 O.3 1 noname -0.3765 27 C20 -1.0315 -15.2737 -8.1867 C.3 1 noname 0.0702 28 C21 -0.3320 -16.1423 -9.2342 C.3 1 noname 0.0702 29 O7 -1.1512 -17.2594 -9.5463 O.3 1 noname -0.3765 30 C22 -0.5019 -18.0656 -10.5184 C.3 1 noname 0.0702 31 C23 -1.3846 -19.2692 -10.8547 C.3 1 noname 0.0702 32 O8 -0.7353 -20.0753 -11.8269 O.3 1 noname -0.3765 33 C24 -1.5545 -21.1925 -12.1390 C.3 1 noname 0.0702 34 C25 -0.8550 -22.0610 -13.1864 C.3 1 noname 0.0702 35 O9 -1.6741 -23.1781 -13.4985 O.3 1 noname -0.3765 36 C26 -1.0249 -23.9843 -14.4707 C.3 1 noname 0.0702 37 C27 -1.9075 -25.1879 -14.8070 C.3 1 noname 0.0702 38 O10 -1.2583 -25.9940 -15.7791 O.3 1 noname -0.3765 39 C28 -2.0775 -27.1112 -16.0912 C.3 1 noname 0.0702 40 C29 -1.3780 -27.9797 -17.1387 C.3 1 noname 0.0697 41 O11 -2.1971 -29.0969 -17.4508 O.3 1 noname -0.3821 42 C30 -1.5479 -29.9030 -18.4229 C.3 1 noname 0.0357 43 H1 -0.0565 -4.0118 0.6408 H 1 noname 0.0597 44 H2 -0.8852 -3.0197 -0.7352 H 1 noname 0.0597 45 H3 1.9850 -0.4287 -0.9519 H 1 noname 0.0631 46 H4 -0.2600 0.5482 2.5775 H 1 noname 0.0631 47 H5 0.7850 -3.7294 -2.2526 H 1 noname 0.0590 48 H6 1.6136 -4.7215 -0.8766 H 1 noname 0.0590 49 H7 2.7015 1.9372 -1.1510 H 1 noname 0.0639 50 H8 0.4565 2.9141 2.3784 H 1 noname 0.0639 51 H9 0.6192 -5.6051 -3.5051 H 1 noname 0.0590 52 H10 1.4478 -6.5971 -2.1290 H 1 noname 0.0590 53 H11 2.8471 4.2096 0.9266 H 1 noname 0.1281 54 H12 -0.4138 -8.0548 -2.0590 H 1 noname 0.0590 55 H13 -1.2424 -7.0628 -3.4350 H 1 noname 0.0590 56 H14 1.1323 4.0997 -1.2826 H 1 noname 0.0431 57 H15 0.1456 4.5291 0.2687 H 1 noname 0.0431 58 H16 1.4754 6.4427 0.5849 H 1 noname 0.0279 59 H17 2.4621 6.0134 -0.9664 H 1 noname 0.0279 60 H18 -0.5795 -9.9305 -3.3115 H 1 noname 0.0590 61 H19 -1.4081 -8.9384 -4.6875 H 1 noname 0.0590 62 H20 0.5567 6.3554 -2.2730 H 1 noname 0.0264 63 H21 -0.4300 6.7847 -0.7217 H 1 noname 0.0264 64 H22 0.2620 -9.6481 -6.2049 H 1 noname 0.0590 65 H23 1.0906 -10.6402 -4.8288 H 1 noname 0.0590 66 H24 1.0821 8.6685 -0.3991 H 1 noname 0.0230 67 H25 1.8980 8.2921 -1.9356 H 1 noname 0.0230 68 H26 0.1945 8.8080 -1.9356 H 1 noname 0.0230 69 H27 0.0962 -11.5238 -7.4573 H 1 noname 0.0590 70 H28 0.9248 -12.5159 -6.0813 H 1 noname 0.0590 71 H29 -0.9368 -13.9736 -6.0112 H 1 noname 0.0590 72 H30 -1.7654 -12.9815 -7.3873 H 1 noname 0.0590 73 H31 -1.1025 -15.8492 -7.2637 H 1 noname 0.0590 74 H32 -1.9311 -14.8571 -8.6398 H 1 noname 0.0590 75 H33 -0.2610 -15.5669 -10.1571 H 1 noname 0.0590 76 H34 0.5676 -16.5589 -8.7811 H 1 noname 0.0590 77 H35 -0.4267 -17.4425 -11.4096 H 1 noname 0.0590 78 H36 0.4019 -18.4346 -10.0336 H 1 noname 0.0590 79 H37 -1.4598 -19.8923 -9.9635 H 1 noname 0.0590 80 H38 -2.2884 -18.9002 -11.3396 H 1 noname 0.0590 81 H39 -1.6255 -21.7679 -11.2160 H 1 noname 0.0590 82 H40 -2.4541 -20.7758 -12.5920 H 1 noname 0.0590 83 H41 -0.7840 -21.4856 -14.1094 H 1 noname 0.0590 84 H42 0.0446 -22.4776 -12.7334 H 1 noname 0.0590 85 H43 -0.9497 -23.3612 -15.3619 H 1 noname 0.0590 86 H44 -0.1211 -24.3533 -13.9858 H 1 noname 0.0590 87 H45 -1.9827 -25.8110 -13.9158 H 1 noname 0.0590 88 H46 -2.8113 -24.8189 -15.2918 H 1 noname 0.0590 89 H47 -2.1485 -27.6866 -15.1683 H 1 noname 0.0590 90 H48 -2.9771 -26.6945 -16.5443 H 1 noname 0.0590 91 H49 -1.3070 -27.4043 -18.0617 H 1 noname 0.0590 92 H50 -0.4784 -28.3964 -16.6856 H 1 noname 0.0590 93 H51 -0.9405 -30.6572 -17.9226 H 1 noname 0.0529 94 H52 -2.2956 -30.3935 -19.0462 H 1 noname 0.0529 95 H53 -0.9093 -29.2770 -19.0462 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 30 31 1 32 31 32 1 33 32 33 1 34 33 34 1 35 34 35 1 36 35 36 1 37 36 37 1 38 37 38 1 39 38 39 1 40 39 40 1 41 40 41 1 42 41 42 1 43 5 43 1 44 5 44 1 45 6 45 1 46 7 46 1 47 8 47 1 48 8 48 1 49 9 49 1 50 10 50 1 51 13 51 1 52 13 52 1 53 14 53 1 54 15 54 1 55 15 55 1 56 16 56 1 57 16 57 1 58 18 58 1 59 18 59 1 60 19 60 1 61 19 61 1 62 20 62 1 63 20 63 1 64 21 64 1 65 21 65 1 66 22 66 1 67 22 67 1 68 22 68 1 69 24 69 1 70 24 70 1 71 25 71 1 72 25 72 1 73 27 73 1 74 27 74 1 75 28 75 1 76 28 76 1 77 30 77 1 78 30 78 1 79 31 79 1 80 31 80 1 81 33 81 1 82 33 82 1 83 34 83 1 84 34 84 1 85 36 85 1 86 36 86 1 87 37 87 1 88 37 88 1 89 39 89 1 90 39 90 1 91 40 91 1 92 40 92 1 93 42 93 1 94 42 94 1 95 42 95 1 @SUBSTRUCTURE 1 noname 1