@MOLECULE DB01204 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 4.6250 4.2107 -0.5219 O.2 1 noname -0.2903 2 C1 4.3515 3.0040 -0.6454 C.2 1 noname 0.0903 3 C2 5.4280 2.1803 -1.0925 C.2 1 noname 0.0527 4 C3 3.0391 2.4822 -0.3640 C.2 1 noname 0.0073 5 C4 5.1902 0.7857 -1.2702 C.2 1 noname 0.0527 6 C5 6.7370 2.6958 -1.3742 C.2 1 noname 0.0326 7 C6 2.8105 1.0641 -0.5500 C.2 1 noname 0.0073 8 C7 1.9218 3.2877 0.0927 C.2 1 noname -0.0146 9 C8 3.9028 0.2369 -1.0025 C.2 1 noname 0.0903 10 C9 6.2869 -0.0091 -1.7222 C.2 1 noname 0.0326 11 O2 7.0729 4.0008 -1.2387 O.3 1 noname -0.2798 12 C10 7.8017 1.8836 -1.8227 C.2 1 noname 0.0035 13 C11 1.5063 0.5119 -0.2833 C.2 1 noname -0.0146 14 N1 1.7892 4.6315 0.3704 N.3 1 noname -0.1394 15 C12 0.6645 2.6836 0.3358 C.2 1 noname -0.0397 16 O3 3.7127 -0.9874 -1.1638 O.2 1 noname -0.2903 17 O4 6.1745 -1.3346 -1.9205 O.3 1 noname -0.2798 18 C13 7.5674 0.5058 -1.9985 C.2 1 noname 0.0035 19 N2 1.1532 -0.7875 -0.4143 N.3 1 noname -0.1394 20 C14 0.4376 1.3108 0.1559 C.2 1 noname -0.0397 21 C15 2.5687 5.8144 0.3834 C.3 1 noname 0.0126 22 C16 1.3831 -1.4620 0.8024 C.3 1 noname 0.0126 23 C17 1.6984 6.9939 0.8217 C.3 1 noname 0.0082 24 C18 0.9837 -2.9315 0.6543 C.3 1 noname 0.0082 25 N3 2.5029 8.2146 0.8352 N.3 1 noname -0.3131 26 N4 1.2221 -3.6308 1.9158 N.3 1 noname -0.3131 27 C19 1.6713 9.3418 1.2541 C.3 1 noname 0.0185 28 C20 0.8405 -5.0350 1.7743 C.3 1 noname 0.0185 29 C21 2.5132 10.6192 1.2681 C.3 1 noname 0.0557 30 C22 1.0899 -5.7669 3.0945 C.3 1 noname 0.0557 31 O5 1.7054 11.7140 1.6750 O.3 1 noname -0.3949 32 O6 0.7192 -7.1308 2.9570 O.3 1 noname -0.3949 33 H1 7.1297 4.2214 -0.3062 H 1 noname 0.2182 34 H2 8.7831 2.3108 -2.0287 H 1 noname 0.0651 35 H3 0.8328 4.8002 0.6478 H 1 noname 0.1281 36 H4 -0.1654 3.3027 0.6765 H 1 noname 0.0640 37 H5 6.1365 -1.7830 -1.0725 H 1 noname 0.2182 38 H6 8.3651 -0.1522 -2.3432 H 1 noname 0.0651 39 H7 0.7842 -1.1830 -1.2672 H 1 noname 0.1281 40 H8 -0.5427 0.8765 0.3521 H 1 noname 0.0640 41 H9 3.3289 5.6524 1.1476 H 1 noname 0.0445 42 H10 2.8641 5.9786 -0.6529 H 1 noname 0.0445 43 H11 2.4610 -1.4169 0.9581 H 1 noname 0.0445 44 H12 0.7087 -0.9974 1.5217 H 1 noname 0.0445 45 H13 0.9379 7.1440 0.0555 H 1 noname 0.0441 46 H14 1.4027 6.8179 1.8560 H 1 noname 0.0441 47 H15 -0.0936 -2.9646 0.4916 H 1 noname 0.0441 48 H16 1.6588 -3.3841 -0.0721 H 1 noname 0.0441 49 H17 3.4817 8.2706 0.5926 H 1 noname 0.1223 50 H18 1.5930 -3.2092 2.7553 H 1 noname 0.1223 51 H19 0.9111 9.4574 0.4814 H 1 noname 0.0451 52 H20 1.3760 9.1313 2.2820 H 1 noname 0.0451 53 H21 -0.2347 -5.0373 1.5952 H 1 noname 0.0451 54 H22 1.5176 -5.4568 1.0315 H 1 noname 0.0451 55 H23 3.2727 10.5145 2.0429 H 1 noname 0.0576 56 H24 2.8079 10.8407 0.2424 H 1 noname 0.0576 57 H25 2.1643 -5.7747 3.2785 H 1 noname 0.0576 58 H26 0.4119 -5.3553 3.8421 H 1 noname 0.0576 59 H27 1.6774 11.7520 2.6338 H 1 noname 0.2100 60 H28 0.6127 -7.5227 3.8269 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 9 1 14 8 14 1 15 8 15 2 16 9 16 2 17 10 17 1 18 10 18 2 19 12 18 1 20 13 19 1 21 13 20 2 22 14 21 1 23 15 20 1 24 19 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 11 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 31 59 1 62 32 60 1 @SUBSTRUCTURE 1 noname 1