@MOLECULE 91800165 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6687 2.4352 0.4506 O.2 1 noname -0.2798 2 O2 -1.8987 -4.2773 -1.7333 O.2 1 noname -0.3006 3 N1 0.3311 -0.3488 0.3267 N.2 1 noname -0.2494 4 N2 -1.7268 0.1414 0.7514 N.3 1 noname 0.0506 5 N3 -3.9785 -4.0508 -5.2446 N.2 1 noname -0.2414 6 N4 -2.9917 -2.2922 -4.4901 N.2 1 noname -0.1022 7 N5 -2.7157 -4.2813 -5.1055 N.3 1 noname 0.0472 8 N6 -2.1150 -3.2311 -4.6522 N.2 1 noname -0.1772 9 C1 0.2925 1.0354 0.1296 C.3 1 noname 0.1358 10 C2 1.2814 1.7495 1.0621 C.3 1 noname -0.0191 11 C3 0.7486 1.4949 -1.2602 C.3 1 noname -0.0191 12 C4 2.2802 1.5665 -1.1720 C.3 1 noname -0.0504 13 C5 2.6202 1.7632 0.3122 C.3 1 noname -0.0504 14 C6 -1.1165 1.3053 0.4424 C.2 1 noname 0.0879 15 C7 -0.7922 -0.8395 0.7240 C.2 1 noname -0.0204 16 C8 -3.1349 0.0611 1.0790 C.3 1 noname 0.0371 17 C9 -0.9612 -2.2426 1.1635 C.3 1 noname 0.0072 18 C10 -0.6472 -3.4038 0.1703 C.3 1 noname 0.0123 19 C11 -3.9744 -0.1679 -0.1239 C.2 1 noname -0.0432 20 C12 -4.9098 0.7660 -0.6426 C.2 1 noname -0.0475 21 C13 -3.9231 -1.4338 -0.7110 C.2 1 noname -0.0475 22 C14 -1.7820 -4.2500 -0.4890 C.2 1 noname 0.1307 23 C15 -5.5912 0.4635 -1.8553 C.2 1 noname -0.0411 24 C16 -4.5330 -1.6932 -1.9572 C.2 1 noname -0.0411 25 C17 -5.3262 -0.7248 -2.6267 C.2 1 noname -0.0389 26 C18 -2.7066 -5.0091 0.3478 C.3 1 noname -0.0057 27 C19 -5.8992 -1.0347 -3.9405 C.2 1 noname 0.0053 28 C20 -5.4325 -2.0592 -4.8785 C.2 1 noname -0.0053 29 C21 -7.0384 -0.2889 -4.3205 C.2 1 noname -0.0359 30 C22 -6.2310 -2.3496 -6.0192 C.2 1 noname -0.0100 31 C23 -7.7215 -0.5007 -5.5275 C.2 1 noname -0.0332 32 C24 -4.1935 -2.7781 -4.8493 C.2 1 noname 0.1360 33 C25 -7.3355 -1.5601 -6.3516 C.2 1 noname -0.0487 34 H1 0.4618 0.7493 -2.0017 H 1 noname 0.0296 35 H2 0.3547 2.4926 -1.4540 H 1 noname 0.0296 36 H3 0.9481 2.7737 1.2294 H 1 noname 0.0296 37 H4 1.3547 1.2706 2.0385 H 1 noname 0.0296 38 H5 2.7085 0.6271 -1.5214 H 1 noname 0.0267 39 H6 2.6937 2.3565 -1.7988 H 1 noname 0.0267 40 H7 3.2380 0.9338 0.6564 H 1 noname 0.0267 41 H8 3.1156 2.7155 0.5019 H 1 noname 0.0267 42 H9 -3.2962 -0.7459 1.7937 H 1 noname 0.0490 43 H10 -3.4205 1.0482 1.4425 H 1 noname 0.0490 44 H11 -1.9618 -2.3766 1.5744 H 1 noname 0.0347 45 H12 -0.1944 -2.3735 1.9270 H 1 noname 0.0347 46 H13 0.0927 -4.0705 0.6132 H 1 noname 0.0350 47 H14 -0.1017 -2.9354 -0.6489 H 1 noname 0.0350 48 H15 -5.1274 1.6228 -0.1042 H 1 noname 0.0626 49 H16 -3.4776 -2.2146 -0.2118 H 1 noname 0.0626 50 H17 -6.3029 1.1569 -2.1241 H 1 noname 0.0629 51 H18 -4.4260 -2.6248 -2.3380 H 1 noname 0.0629 52 H19 -3.2383 -4.3279 1.0122 H 1 noname 0.0310 53 H20 -3.4233 -5.5325 -0.2851 H 1 noname 0.0310 54 H21 -2.1487 -5.7336 0.9410 H 1 noname 0.0310 55 H22 -7.4266 0.4443 -3.7290 H 1 noname 0.0629 56 H23 -5.9928 -3.1241 -6.6500 H 1 noname 0.0630 57 H24 -8.4922 0.1090 -5.7782 H 1 noname 0.0622 58 H25 -7.8648 -1.7443 -7.2065 H 1 noname 0.0622 59 H26 -2.2752 -5.1261 -5.3155 H 1 noname 0.2008 @BOND 1 1 14 2 2 2 22 2 3 3 9 1 4 3 15 2 5 4 14 1 6 4 15 1 7 4 16 1 8 5 7 1 9 5 32 2 10 6 8 2 11 6 32 1 12 7 8 1 13 7 59 1 14 9 10 1 15 9 11 1 16 9 14 1 17 10 13 1 18 10 36 1 19 10 37 1 20 11 12 1 21 11 34 1 22 11 35 1 23 12 13 1 24 12 38 1 25 12 39 1 26 13 40 1 27 13 41 1 28 15 17 1 29 16 19 1 30 16 42 1 31 16 43 1 32 17 18 1 33 17 44 1 34 17 45 1 35 18 22 1 36 18 46 1 37 18 47 1 38 19 20 2 39 19 21 1 40 20 23 1 41 20 48 1 42 21 24 2 43 21 49 1 44 22 26 1 45 23 25 2 46 23 50 1 47 24 25 1 48 24 51 1 49 25 27 1 50 26 52 1 51 26 53 1 52 26 54 1 53 27 28 1 54 27 29 2 55 28 30 2 56 28 32 1 57 29 31 1 58 29 55 1 59 30 33 1 60 30 56 1 61 31 33 2 62 31 57 1 63 33 58 1 @SUBSTRUCTURE 1 noname 1