@MOLECULE 50092777 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.0321 0.0360 -2.5428 O.2 1 noname -0.2675 2 C1 1.3798 0.5982 -1.6367 C.2 1 noname 0.1491 3 N1 1.3702 0.0860 -0.2632 N.3 1 noname -0.0923 4 C2 0.5366 1.8778 -1.9093 C.3 1 noname 0.0760 5 C3 0.9036 0.8829 0.7934 C.2 1 noname 0.0580 6 C4 1.8495 -1.2510 0.0090 C.3 1 noname 0.0281 7 N2 0.1314 2.5905 -0.7384 N.3 1 noname -0.0862 8 N3 0.9625 0.5582 2.1290 N.2 1 noname -0.2077 9 C5 0.3109 2.1501 0.5319 C.2 1 noname 0.0755 10 C6 0.6891 -2.2993 -0.0385 C.3 1 noname -0.0129 11 C7 3.1643 -1.7365 -0.7013 C.3 1 noname -0.0129 12 C8 0.5449 1.3457 3.1769 C.2 1 noname 0.0188 13 N4 -0.1098 2.9540 1.5397 N.2 1 noname -0.2381 14 C9 1.2265 -3.6576 0.5032 C.3 1 noname 0.0482 15 C10 3.5421 -3.1667 -0.1958 C.3 1 noname 0.0482 16 C11 0.7031 0.8787 4.5268 C.2 1 noname 0.0065 17 C12 -0.0144 2.6070 2.8451 C.2 1 noname 0.0315 18 O2 2.4163 -4.0912 -0.2202 O.3 1 noname -0.3811 19 C13 0.6019 -0.5233 4.8375 C.2 1 noname 0.0259 20 C14 0.9823 1.7602 5.6283 C.2 1 noname -0.0113 21 N5 0.7416 -0.9387 6.1474 N.2 1 noname -0.2322 22 C15 1.1308 1.3202 6.9789 C.2 1 noname -0.0041 23 C16 0.9890 -0.0794 7.1964 C.2 1 noname 0.0243 24 C17 1.1074 -0.6126 8.5504 C.3 1 noname 0.1010 25 O3 -0.1022 -1.2638 8.9101 O.3 1 noname -0.3840 26 C18 2.2620 -1.6151 8.6047 C.3 1 noname -0.0306 27 C19 1.3801 0.5327 9.5275 C.3 1 noname -0.0306 28 H1 1.1798 2.5827 -2.4361 H 1 noname 0.0529 29 H2 -0.4028 1.5562 -2.3589 H 1 noname 0.0529 30 H3 2.1722 -1.0555 1.0316 H 1 noname 0.0478 31 H4 -0.3241 3.4886 -0.8158 H 1 noname 0.1303 32 H5 -0.0766 -1.9604 0.6593 H 1 noname 0.0306 33 H6 0.4400 -2.4531 -1.0885 H 1 noname 0.0306 34 H7 2.9325 -1.8320 -1.7621 H 1 noname 0.0306 35 H8 3.9628 -1.0698 -0.3757 H 1 noname 0.0306 36 H9 1.5611 -3.4927 1.5274 H 1 noname 0.0566 37 H10 0.4731 -4.4162 0.2914 H 1 noname 0.0566 38 H11 4.2579 -3.5833 -0.9043 H 1 noname 0.0566 39 H12 3.8061 -3.0797 0.8582 H 1 noname 0.0566 40 H13 -0.3721 3.3119 3.5957 H 1 noname 0.0863 41 H14 0.4175 -1.2782 4.0730 H 1 noname 0.0846 42 H15 1.0877 2.8264 5.4273 H 1 noname 0.0630 43 H16 1.3399 2.0116 7.7952 H 1 noname 0.0643 44 H17 -0.1729 -1.3019 9.8667 H 1 noname 0.2113 45 H18 2.5086 -1.8292 9.6446 H 1 noname 0.0263 46 H19 1.9664 -2.5371 8.1040 H 1 noname 0.0263 47 H20 3.1334 -1.1930 8.1040 H 1 noname 0.0263 48 H21 1.2928 0.1662 10.5504 H 1 noname 0.0263 49 H22 2.3866 0.9178 9.3642 H 1 noname 0.0263 50 H23 0.6550 1.3301 9.3642 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 14 18 1 20 15 18 1 21 16 19 2 22 16 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 24 27 1 31 4 28 1 32 4 29 1 33 6 30 1 34 7 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 22 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1