@MOLECULE DB04452 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.4742 3.2642 0.5100 O.2 1 noname -0.2544 2 C1 4.1292 2.2575 0.1634 C.2 1 noname 0.1199 3 N1 3.4100 1.1130 -0.1648 N.3 1 noname -0.1263 4 N2 5.5165 2.3780 0.1390 N.3 1 noname -0.1263 5 C2 2.0618 1.1970 -0.1829 C.2 1 noname -0.0182 6 C3 6.0780 3.5659 0.4780 C.2 1 noname -0.0182 7 C4 1.4470 -0.0361 0.1344 C.2 1 noname -0.0113 8 C5 1.2891 2.3944 -0.4659 C.2 1 noname -0.0173 9 C6 7.4942 3.5153 0.4344 C.2 1 noname -0.0113 10 C7 5.3744 4.7743 0.8508 C.2 1 noname -0.0173 11 C8 0.0430 -0.0450 0.1566 C.2 1 noname -0.0414 12 C9 -0.1218 2.4058 -0.4357 C.2 1 noname -0.0068 13 C10 8.1669 4.7066 0.7750 C.2 1 noname -0.0414 14 C11 6.0079 5.9739 1.1951 C.2 1 noname -0.0068 15 C12 -0.7087 1.1588 -0.1240 C.2 1 noname 0.0359 16 C13 -0.6662 -1.2325 0.4453 C.2 1 noname -0.0122 17 C14 7.4150 5.8926 1.1427 C.2 1 noname 0.0359 18 C15 9.5758 4.7719 0.7660 C.2 1 noname -0.0122 19 N3 -2.0715 1.1158 -0.1079 N.2 1 noname -0.2929 20 N4 0.0007 -2.3634 0.7135 N.3 1 noname -0.1500 21 C16 -2.0864 -1.2266 0.4510 C.2 1 noname -0.0512 22 N5 8.0913 7.0400 1.4698 N.2 1 noname -0.2929 23 N6 10.2985 3.6943 0.4313 N.3 1 noname -0.1500 24 C17 10.2228 5.9849 1.1133 C.2 1 noname -0.0512 25 C18 -2.7726 -0.0187 0.1652 C.2 1 noname -0.0069 26 C19 9.4467 7.1160 1.4650 C.2 1 noname -0.0069 27 C20 -4.2324 0.0080 0.1639 C.3 1 noname 0.0311 28 C21 10.1065 8.3681 1.8236 C.3 1 noname 0.0311 29 H1 3.8590 0.2358 -0.3862 H 1 noname 0.1385 30 H2 6.1132 1.6066 -0.1236 H 1 noname 0.1385 31 H3 2.0259 -0.9340 0.3509 H 1 noname 0.0647 32 H4 1.7922 3.3293 -0.7128 H 1 noname 0.0640 33 H5 8.0353 2.6113 0.1547 H 1 noname 0.0647 34 H6 4.2847 4.7816 0.8740 H 1 noname 0.0640 35 H7 -0.7088 3.3021 -0.6361 H 1 noname 0.0646 36 H8 5.4633 6.8758 1.4744 H 1 noname 0.0646 37 H9 -0.5014 -3.2339 0.8146 H 1 noname 0.1243 38 H10 1.0055 -2.3452 0.8146 H 1 noname 0.1243 39 H11 -2.6426 -2.1376 0.6720 H 1 noname 0.0658 40 H12 9.8444 2.8010 0.3051 H 1 noname 0.1243 41 H13 11.2973 3.7754 0.3051 H 1 noname 0.1243 42 H14 11.3110 6.0474 1.1098 H 1 noname 0.0658 43 H15 -4.5966 0.0146 1.1913 H 1 noname 0.0295 44 H16 -4.5789 0.9044 -0.3502 H 1 noname 0.0295 45 H17 -4.6115 -0.8752 -0.3502 H 1 noname 0.0295 46 H18 10.1530 8.4564 2.9091 H 1 noname 0.0295 47 H19 11.1169 8.3765 1.4148 H 1 noname 0.0295 48 H20 9.5422 9.2062 1.4148 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 16 2 16 12 15 1 17 13 17 1 18 13 18 2 19 14 17 1 20 15 19 2 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 1 25 18 24 1 26 19 25 1 27 21 25 2 28 22 26 1 29 24 26 2 30 25 27 1 31 26 28 1 32 3 29 1 33 4 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 14 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 27 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1