@MOLECULE DB00789 47 46 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0416 -0.0592 -10.7004 O.2 1 noname -0.2507 2 C1 -3.9731 -0.3944 -9.4981 C.2 1 noname 0.1422 3 O2 -2.7800 -0.7139 -8.9533 O.3 1 noname -0.2148 4 C2 -5.1836 -0.4403 -8.6830 C.3 1 noname 0.0846 5 N1 -5.0495 0.4848 -7.5589 N.3 1 noname -0.2933 6 C3 -6.2615 0.4388 -6.7426 C.3 1 noname 0.0375 7 C4 -3.8985 0.0984 -6.7444 C.3 1 noname 0.0112 8 C5 -7.4109 0.8247 -7.5560 C.2 1 noname -0.0643 9 C6 -3.7582 1.0665 -5.5679 C.3 1 noname 0.0107 10 O3 -8.0989 1.8176 -7.2346 O.2 1 noname -0.4765 11 O4 -7.7306 0.1092 -8.6553 O.3 1 noname -0.4765 12 N2 -2.6072 0.6801 -4.7534 N.3 1 noname -0.3013 13 C7 -2.4731 1.6052 -3.6293 C.3 1 noname 0.0370 14 C8 -2.8024 -0.6774 -4.2469 C.3 1 noname 0.0107 15 C9 -2.2782 2.9608 -4.1352 C.2 1 noname -0.0643 16 C10 -1.5979 -1.0818 -3.3945 C.3 1 noname 0.0112 17 O5 -1.2397 3.5930 -3.8447 O.2 1 noname -0.4765 18 O6 -3.2195 3.5315 -4.9167 O.3 1 noname -0.4765 19 N3 -1.7931 -2.4392 -2.8879 N.3 1 noname -0.2933 20 C11 -0.6421 -2.8257 -2.0734 C.3 1 noname 0.0846 21 C12 -3.0052 -2.4852 -2.0717 C.3 1 noname 0.0375 22 C13 0.5683 -2.7798 -2.8885 C.2 1 noname 0.1422 23 C14 -3.2001 -3.8408 -1.5658 C.2 1 noname -0.0643 24 O7 1.2504 -3.8142 -3.0533 O.2 1 noname -0.2507 25 O8 0.9508 -1.6201 -3.4643 O.3 1 noname -0.2148 26 O9 -4.2386 -4.4730 -1.8563 O.2 1 noname -0.4765 27 O10 -2.2588 -4.4115 -0.7843 O.3 1 noname -0.4765 28 H1 -2.8500 -0.6952 -7.9961 H 1 noname 0.2213 29 H2 -5.9958 -0.0644 -9.3052 H 1 noname 0.0538 30 H3 -5.2400 -1.4435 -8.2605 H 1 noname 0.0538 31 H4 -6.4120 -0.6032 -6.4604 H 1 noname 0.0415 32 H5 -6.1516 1.2018 -5.9720 H 1 noname 0.0415 33 H6 -4.1362 -0.8836 -6.3355 H 1 noname 0.0443 34 H7 -3.0234 0.2262 -7.3815 H 1 noname 0.0443 35 H8 -3.5204 2.0485 -5.9768 H 1 noname 0.0443 36 H9 -4.6333 0.9387 -4.9308 H 1 noname 0.0443 37 H10 -3.4271 1.6007 -3.1020 H 1 noname 0.0415 38 H11 -1.5584 1.3315 -3.1034 H 1 noname 0.0415 39 H12 -3.6700 -0.6303 -3.5887 H 1 noname 0.0443 40 H13 -2.8176 -1.3255 -5.1231 H 1 noname 0.0443 41 H14 -0.7303 -1.1288 -4.0526 H 1 noname 0.0443 42 H15 -1.5827 -0.4336 -2.5182 H 1 noname 0.0443 43 H16 -0.5311 -2.0628 -1.3028 H 1 noname 0.0538 44 H17 -0.7915 -3.8678 -1.7911 H 1 noname 0.0538 45 H18 -2.8257 -1.8491 -1.2049 H 1 noname 0.0415 46 H19 -3.8419 -2.2751 -2.7379 H 1 noname 0.0415 47 H20 1.1623 -0.9787 -2.7821 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 12 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 2 17 15 18 1 18 16 19 1 19 19 20 1 20 19 21 1 21 20 22 1 22 21 23 1 23 22 24 2 24 22 25 1 25 23 26 2 26 23 27 1 27 3 28 1 28 4 29 1 29 4 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 9 35 1 35 9 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 14 40 1 40 16 41 1 41 16 42 1 42 20 43 1 43 20 44 1 44 21 45 1 45 21 46 1 46 25 47 1 @SUBSTRUCTURE 1 noname 1