@MOLECULE 174326 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 5.4897 3.5231 0.4528 S 1 noname -0.1172 2 O1 6.4129 2.2997 0.0296 O.2 1 noname -0.1984 3 O2 6.4016 4.7346 0.9310 O.2 1 noname -0.1984 4 N1 4.5332 4.0205 -0.9028 N.3 1 noname 0.0003 5 C1 4.4484 3.0392 1.7468 C.2 1 noname 0.0280 6 C2 5.4122 4.4771 -1.9781 C.3 1 noname 0.0367 7 C3 4.2393 1.6608 2.0438 C.2 1 noname 0.0378 8 C4 3.7720 4.0106 2.5500 C.2 1 noname 0.0209 9 C5 4.5672 4.9165 -3.1756 C.3 1 noname 0.0570 10 C6 3.3682 1.2659 3.1267 C.2 1 noname -0.0042 11 C7 2.9069 3.6681 3.6358 C.2 1 noname -0.0274 12 O3 5.4209 5.3599 -4.2201 O.3 1 noname -0.3949 13 C8 3.1608 -0.1298 3.3486 C.2 1 noname 0.0304 14 C9 2.7150 2.2861 3.9217 C.2 1 noname -0.0041 15 N2 4.1412 -1.0414 3.0048 N.2 1 noname -0.2020 16 C10 1.9193 -0.6247 3.8700 C.2 1 noname -0.0081 17 C11 4.0070 -2.3895 3.1177 C.2 1 noname 0.0516 18 C12 1.7412 -1.9967 4.0299 C.2 1 noname -0.0132 19 N3 4.9766 -3.2587 2.6941 N.2 1 noname -0.2299 20 C13 2.7889 -2.8798 3.6597 C.2 1 noname -0.0097 21 C14 4.8306 -4.6183 2.7971 C.2 1 noname 0.0954 22 C15 2.6870 -4.2762 3.7602 C.2 1 noname 0.0568 23 N4 3.6864 -5.0656 3.3428 N.2 1 noname -0.2365 24 N5 5.6904 -5.6011 2.3808 N.3 1 noname -0.0528 25 N6 1.6071 -4.9285 4.1314 N.3 1 noname -0.0852 26 C16 6.3036 -5.5045 1.0678 C.3 1 noname 0.0380 27 C17 5.8306 -6.8159 3.1848 C.3 1 noname 0.0299 28 C18 1.3910 -5.2482 5.5096 C.3 1 noname 0.0365 29 C19 0.8346 -5.4450 3.0513 C.3 1 noname 0.0284 30 C20 6.2158 -6.8488 0.2731 C.3 1 noname 0.0625 31 C21 7.7877 -5.1105 1.1448 C.3 1 noname -0.0468 32 C22 5.4409 -8.0702 2.3466 C.3 1 noname 0.0600 33 C23 0.6661 -6.6323 5.6789 C.3 1 noname 0.0625 34 C24 0.5504 -4.1490 6.1624 C.3 1 noname -0.0469 35 C25 0.8732 -7.0060 3.1724 C.3 1 noname 0.0599 36 O4 5.3854 -7.8755 0.8983 O.3 1 noname -0.3783 37 O5 0.7693 -7.5528 4.5367 O.3 1 noname -0.3783 38 H1 3.5350 4.0427 -1.0552 H 1 noname 0.1443 39 H2 5.9225 5.3603 -1.5941 H 1 noname 0.0466 40 H3 5.9890 3.6047 -2.2852 H 1 noname 0.0466 41 H4 4.7466 0.9071 1.4415 H 1 noname 0.0646 42 H5 3.9236 5.0659 2.3231 H 1 noname 0.0639 43 H6 4.0576 4.0373 -3.5700 H 1 noname 0.0577 44 H7 3.9911 5.7930 -2.8789 H 1 noname 0.0577 45 H8 2.4092 4.4366 4.2272 H 1 noname 0.0623 46 H9 5.7922 4.6001 -4.6743 H 1 noname 0.2100 47 H10 2.0657 2.0082 4.7520 H 1 noname 0.0629 48 H11 1.1061 0.0463 4.1466 H 1 noname 0.0645 49 H12 0.8017 -2.3715 4.4361 H 1 noname 0.0632 50 H13 5.7094 -4.7101 0.6162 H 1 noname 0.0493 51 H14 6.8931 -6.8900 3.4165 H 1 noname 0.0459 52 H15 5.1028 -6.7170 3.9901 H 1 noname 0.0459 53 H16 2.3985 -5.2742 5.9248 H 1 noname 0.0492 54 H17 -0.1856 -5.1034 3.2266 H 1 noname 0.0459 55 H18 1.3598 -5.1492 2.1431 H 1 noname 0.0459 56 H19 5.7102 -6.6297 -0.6674 H 1 noname 0.0582 57 H20 7.2169 -7.2800 0.2661 H 1 noname 0.0582 58 H21 8.0887 -5.0306 2.1894 H 1 noname 0.0247 59 H22 8.3916 -5.8710 0.6498 H 1 noname 0.0247 60 H23 7.9349 -4.1506 0.6498 H 1 noname 0.0247 61 H24 6.2386 -8.7997 2.4866 H 1 noname 0.0580 62 H25 4.4167 -8.3232 2.6205 H 1 noname 0.0580 63 H26 1.1752 -7.1561 6.4879 H 1 noname 0.0582 64 H27 -0.4006 -6.4207 5.7528 H 1 noname 0.0582 65 H28 0.6172 -4.2363 7.2469 H 1 noname 0.0247 66 H29 0.9246 -3.1732 5.8527 H 1 noname 0.0247 67 H30 -0.4893 -4.2545 5.8527 H 1 noname 0.0247 68 H31 -0.0184 -7.3789 2.6683 H 1 noname 0.0580 69 H32 1.8612 -7.3194 2.8352 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 1 13 10 14 2 14 11 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 4 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 18 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1