@MOLECULE 72942035 68 72 1 SMALL USER_CHARGES @ATOM 1 S1 9.7749 8.2785 8.2528 S 1 noname -0.0960 2 S2 17.5229 -5.4325 5.0693 S 1 noname -0.0902 3 O1 11.1561 9.0454 8.5439 O.2 1 noname -0.1946 4 O2 8.8373 8.3979 9.5519 O.2 1 noname -0.1946 5 O3 18.2650 -5.0182 6.4391 O.2 1 noname -0.1941 6 O4 18.2898 -4.8748 3.7807 O.2 1 noname -0.1941 7 O5 7.6858 1.0140 5.6580 O.2 1 noname -0.2764 8 O6 6.4768 -1.3709 5.8972 O.3 1 noname -0.2147 9 O7 7.6540 -2.8327 4.6522 O.2 1 noname -0.2529 10 N1 9.0309 9.0268 6.9042 N.3 1 noname 0.1038 11 N2 17.5202 -7.1424 4.9968 N.3 1 noname 0.1041 12 N3 10.9936 2.7343 7.0652 N.3 1 noname 0.0188 13 N4 10.0071 2.0908 6.6237 N.2 1 noname -0.2590 14 N5 12.5294 -2.6881 5.1830 N.2 1 noname -0.1683 15 N6 12.2857 -1.6432 5.7750 N.2 1 noname -0.1669 16 N7 7.7068 10.5306 8.1360 N.2 1 noname -0.2440 17 N8 18.5565 -9.2617 4.9542 N.2 1 noname -0.2440 18 C1 10.1384 6.6057 7.8958 C.2 1 noname -0.0010 19 C2 15.9592 -4.6748 5.0631 C.2 1 noname 0.0303 20 C3 10.7825 6.3155 6.6551 C.2 1 noname 0.0165 21 C4 9.8079 5.6420 8.8945 C.2 1 noname 0.0165 22 C5 10.7614 3.9989 7.3845 C.2 1 noname 0.0088 23 C6 11.1090 4.9650 6.3910 C.2 1 noname -0.0244 24 C7 10.1292 4.2911 8.6346 C.2 1 noname -0.0244 25 C8 14.8896 -5.1446 4.2595 C.2 1 noname 0.0314 26 C9 15.9375 -3.5376 5.8982 C.2 1 noname 0.0314 27 C10 13.6683 -3.2629 5.1790 C.2 1 noname 0.0389 28 C11 13.6876 -4.4084 4.3250 C.2 1 noname 0.0183 29 C12 14.7647 -2.8018 5.9831 C.2 1 noname 0.0183 30 C13 8.5710 10.2672 7.0895 C.2 1 noname 0.0337 31 C14 10.0190 0.8918 6.1893 C.2 1 noname 0.0852 32 C15 18.6673 -7.8921 5.0130 C.2 1 noname 0.0337 33 C16 11.1536 -1.1311 5.8176 C.2 1 noname 0.0575 34 C17 11.1700 0.1725 6.1324 C.2 1 noname 0.0629 35 C18 8.7253 0.3337 5.7958 C.2 1 noname 0.1372 36 C19 8.7880 -1.1119 5.5823 C.2 1 noname 0.1270 37 C20 9.9591 -1.7759 5.6029 C.2 1 noname 0.0659 38 C21 9.0838 11.3184 6.2792 C.2 1 noname -0.0136 39 C22 19.9668 -7.3072 5.1000 C.2 1 noname -0.0136 40 C23 8.6859 12.6340 6.6486 C.2 1 noname -0.0408 41 C24 21.0781 -8.1949 5.1365 C.2 1 noname -0.0408 42 C25 7.3017 11.7884 8.5092 C.2 1 noname -0.0032 43 C26 7.8136 12.8783 7.7522 C.2 1 noname -0.0431 44 C27 7.6372 -1.8011 5.3579 C.2 1 noname 0.1218 45 C28 19.6186 -10.1589 4.9857 C.2 1 noname -0.0032 46 C29 20.9331 -9.6131 5.0838 C.2 1 noname -0.0431 47 H1 10.9989 7.0535 5.9851 H 1 noname 0.0640 48 H2 9.3554 5.9188 9.7658 H 1 noname 0.0640 49 H3 11.5742 4.6915 5.5255 H 1 noname 0.0640 50 H4 9.9196 3.5554 9.3093 H 1 noname 0.0640 51 H5 9.6424 9.0178 6.1513 H 1 noname 0.1522 52 H6 14.9839 -5.9692 3.6667 H 1 noname 0.0640 53 H7 16.7652 -3.2630 6.4274 H 1 noname 0.0640 54 H8 16.9535 -7.4342 4.2657 H 1 noname 0.1522 55 H9 12.8667 -4.6825 3.7852 H 1 noname 0.0646 56 H10 14.6858 -1.9802 6.5823 H 1 noname 0.0646 57 H11 11.7209 2.6908 6.4248 H 1 noname 0.1559 58 H12 12.0332 0.6169 6.3261 H 1 noname 0.0670 59 H13 9.9597 -2.7555 5.4594 H 1 noname 0.0655 60 H14 9.6975 11.1404 5.4842 H 1 noname 0.0656 61 H15 20.0932 -6.2957 5.1347 H 1 noname 0.0656 62 H16 9.0343 13.4261 6.1086 H 1 noname 0.0624 63 H17 22.0167 -7.8013 5.2029 H 1 noname 0.0624 64 H18 6.6641 11.9342 9.2919 H 1 noname 0.0839 65 H19 7.5576 13.8346 7.9978 H 1 noname 0.0638 66 H20 19.4641 -11.1661 4.9405 H 1 noname 0.0839 67 H21 21.7503 -10.2228 5.1156 H 1 noname 0.0638 68 H22 5.6288 -1.5449 5.4379 H 1 noname 0.2216 @BOND 1 1 3 2 2 1 4 2 3 1 10 1 4 1 18 1 5 2 5 2 6 2 6 2 7 2 11 1 8 2 19 1 9 7 35 2 10 8 44 1 11 8 68 1 12 9 44 2 13 10 30 1 14 10 51 1 15 11 32 1 16 11 54 1 17 12 13 1 18 12 22 1 19 12 57 1 20 13 31 2 21 14 15 2 22 14 27 1 23 15 33 1 24 16 30 1 25 16 42 2 26 17 32 1 27 17 45 2 28 18 20 2 29 18 21 1 30 19 25 2 31 19 26 1 32 20 23 1 33 20 47 1 34 21 24 2 35 21 48 1 36 22 23 2 37 22 24 1 38 23 49 1 39 24 50 1 40 25 28 1 41 25 52 1 42 26 29 2 43 26 53 1 44 27 28 2 45 27 29 1 46 28 55 1 47 29 56 1 48 30 38 2 49 31 34 1 50 31 35 1 51 32 39 2 52 33 34 2 53 33 37 1 54 34 58 1 55 35 36 1 56 36 37 2 57 36 44 1 58 37 59 1 59 38 40 1 60 38 60 1 61 39 41 1 62 39 61 1 63 40 43 2 64 40 62 1 65 41 46 2 66 41 63 1 67 42 43 1 68 42 64 1 69 43 65 1 70 45 46 1 71 45 66 1 72 46 67 1 @SUBSTRUCTURE 1 noname 1