@MOLECULE DB03417 63 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3353 -3.2795 -0.2982 O.2 1 noname -0.2465 2 C1 -3.0032 -2.8673 0.6747 C.2 1 noname 0.1481 3 O2 -3.7999 -3.7183 1.3556 O.3 1 noname -0.2116 4 C2 -2.9218 -1.4655 1.0746 C.3 1 noname 0.1485 5 N1 -4.1687 -0.8919 0.9913 N.2 1 noname -0.2134 6 C3 -2.4140 -1.3748 2.5150 C.3 1 noname 0.0468 7 C4 -4.3275 0.3356 1.2971 C.2 1 noname -0.0487 8 C5 -1.1173 -1.9713 2.6018 C.2 1 noname 0.1268 9 C6 -3.3789 -2.1148 3.4436 C.3 1 noname -0.0400 10 O3 -3.2949 1.0559 1.6938 O.3 1 noname -0.2549 11 N2 -5.5154 0.8821 1.2176 N.3 1 noname -0.0789 12 O4 -0.1629 -1.3056 2.9684 O.2 1 noname -0.3041 13 C7 -2.8711 -2.0241 4.8840 C.3 1 noname -0.0394 14 C8 -5.3742 2.3425 0.8987 C.3 1 noname 0.0198 15 C9 -6.3498 0.4376 2.3840 C.3 1 noname 0.0198 16 C10 -3.8361 -2.7642 5.8125 C.3 1 noname 0.0023 17 C11 -6.5244 3.2211 1.4707 C.3 1 noname 0.0198 18 C12 -6.5601 1.5425 3.4585 C.3 1 noname 0.0198 19 N3 -3.3681 -2.6806 7.1399 N.3 1 noname -0.1252 20 N4 -6.8989 2.8846 2.8826 N.3 1 noname -0.0794 21 C13 -4.1943 -3.3142 7.9349 C.2 1 noname -0.1456 22 C14 -6.4670 3.8257 3.6850 C.2 1 noname -0.0511 23 N5 -3.9614 -3.3643 9.1875 N.2 1 noname -0.2746 24 N6 -5.2597 -3.8964 7.4430 N.3 1 noname -0.1344 25 O5 -7.2367 4.8619 3.9614 O.3 1 noname -0.2553 26 N7 -5.3034 3.7408 4.1991 N.2 1 noname -0.2194 27 C15 -4.8501 4.7286 5.0413 C.3 1 noname 0.0564 28 C16 -3.4363 4.3858 5.5151 C.3 1 noname -0.0401 29 C17 -4.8281 6.0644 4.2955 C.3 1 noname -0.0401 30 C18 -5.7814 4.8349 6.2505 C.3 1 noname -0.0401 31 H1 -3.6768 -3.5868 2.2985 H 1 noname 0.2213 32 H2 -2.3095 -0.9151 0.3603 H 1 noname 0.0669 33 H3 -2.2861 -0.3374 2.8241 H 1 noname 0.0407 34 H4 -0.8382 -3.0000 2.3736 H 1 noname 0.1045 35 H5 -4.3252 -1.5750 3.4089 H 1 noname 0.0275 36 H6 -3.3413 -3.1673 3.1623 H 1 noname 0.0275 37 H7 -3.2676 1.0749 2.6532 H 1 noname 0.2209 38 H8 -1.9249 -2.5640 4.9186 H 1 noname 0.0280 39 H9 -2.9088 -0.9717 5.1652 H 1 noname 0.0280 40 H10 -4.4615 2.6582 1.4041 H 1 noname 0.0449 41 H11 -5.4457 2.4058 -0.1871 H 1 noname 0.0449 42 H12 -7.3326 0.2202 1.9658 H 1 noname 0.0449 43 H13 -5.7735 -0.3546 2.8621 H 1 noname 0.0449 44 H14 -4.7873 -2.2321 5.8079 H 1 noname 0.0432 45 H15 -3.8034 -3.8243 5.5613 H 1 noname 0.0432 46 H16 -6.1439 4.2416 1.5131 H 1 noname 0.0449 47 H17 -7.4117 2.9944 0.8796 H 1 noname 0.0449 48 H18 -7.4367 1.2508 4.0370 H 1 noname 0.0449 49 H19 -5.5999 1.6796 3.9557 H 1 noname 0.0449 50 H20 -2.5369 -2.2199 7.4819 H 1 noname 0.1306 51 H21 -3.9067 -4.3290 9.4814 H 1 noname 0.1898 52 H22 -6.0898 -3.3533 7.2533 H 1 noname 0.1267 53 H23 -5.2510 -4.8884 7.2533 H 1 noname 0.1267 54 H24 -7.3102 4.9610 4.9134 H 1 noname 0.2209 55 H25 -3.4098 4.3794 6.6048 H 1 noname 0.0255 56 H26 -3.1556 3.4020 5.1390 H 1 noname 0.0255 57 H27 -2.7361 5.1318 5.1390 H 1 noname 0.0255 58 H28 -4.8147 6.8824 5.0157 H 1 noname 0.0255 59 H29 -3.9372 6.1165 3.6697 H 1 noname 0.0255 60 H30 -5.7169 6.1457 3.6697 H 1 noname 0.0255 61 H31 -6.0462 3.8350 6.5942 H 1 noname 0.0255 62 H32 -5.2757 5.3727 7.0525 H 1 noname 0.0255 63 H33 -6.6859 5.3727 5.9663 H 1 noname 0.0255 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 11 14 1 14 11 15 1 15 13 16 1 16 14 17 1 17 15 18 1 18 16 19 1 19 17 20 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 22 26 2 27 26 27 1 28 27 28 1 29 27 29 1 30 27 30 1 31 3 31 1 32 4 32 1 33 6 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 10 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 15 43 1 44 16 44 1 45 16 45 1 46 17 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 19 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 25 54 1 55 28 55 1 56 28 56 1 57 28 57 1 58 29 58 1 59 29 59 1 60 29 60 1 61 30 61 1 62 30 62 1 63 30 63 1 @SUBSTRUCTURE 1 noname 1