@MOLECULE 57990869 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1936 -6.6802 -3.5879 O.3 1 noname -0.3786 2 O2 -15.1793 -7.0139 -3.1955 O.2 1 noname -0.2699 3 N1 -17.5977 -6.3821 -4.1478 N.3 1 noname -0.3062 4 N2 -4.6946 -6.6293 -2.5296 N.3 1 noname -0.1363 5 N3 -15.9567 -7.6549 -1.0590 N.3 1 noname -0.1347 6 N4 -7.9575 -10.6187 -0.5168 N.3 1 noname 0.0255 7 N5 -10.1267 -9.9652 0.0476 N.2 1 noname -0.2222 8 N6 -8.5367 -10.3033 1.7343 N.2 1 noname -0.2350 9 C1 -17.5405 -6.8070 -2.7419 C.3 1 noname 0.0818 10 C2 -18.4208 -8.0547 -2.7401 C.3 1 noname -0.0280 11 C3 -19.6157 -7.4840 -3.4776 C.3 1 noname -0.0387 12 C4 -19.0270 -6.4806 -4.4935 C.3 1 noname -0.0040 13 C5 -16.1288 -7.1515 -2.3942 C.2 1 noname 0.1378 14 C6 -3.6843 -6.2905 -1.5454 C.3 1 noname 0.0267 15 C7 -4.6474 -6.0251 -3.8482 C.3 1 noname 0.0267 16 C8 -3.1866 -5.9806 -4.4081 C.3 1 noname 0.0599 17 C9 -2.2874 -6.6556 -2.1264 C.3 1 noname 0.0599 18 C10 -5.6160 -7.5787 -2.1757 C.2 1 noname -0.0521 19 C11 -14.7675 -8.1149 -0.6120 C.2 1 noname -0.0117 20 C12 -5.4335 -8.9411 -2.6033 C.2 1 noname -0.0659 21 C13 -6.6600 -7.1882 -1.2716 C.2 1 noname -0.0659 22 C14 -14.5600 -7.9828 0.8056 C.2 1 noname -0.0276 23 C15 -13.7458 -8.6242 -1.4956 C.2 1 noname -0.0276 24 C16 -7.2514 -9.5768 -1.0748 C.2 1 noname -0.0600 25 C17 -6.2671 -9.9506 -2.0382 C.2 1 noname -0.0561 26 C18 -7.4765 -8.1987 -0.7118 C.2 1 noname -0.0561 27 C19 -12.2772 -8.8942 0.4337 C.2 1 noname -0.0302 28 C20 -13.3008 -8.3761 1.3240 C.2 1 noname -0.0254 29 C21 -12.4958 -8.9993 -0.9722 C.2 1 noname -0.0254 30 C22 -10.9985 -9.3648 0.9259 C.2 1 noname 0.0286 31 C23 -8.8948 -10.4077 0.4259 C.2 1 noname 0.0887 32 C24 -10.5935 -9.2205 2.2795 C.2 1 noname -0.0179 33 C25 -9.3397 -9.7281 2.6744 C.2 1 noname 0.0125 34 H1 -17.8245 -5.9931 -2.0622 H 1 noname 0.0562 35 H2 -18.7070 -8.2960 -1.7164 H 1 noname 0.0288 36 H3 -17.9578 -8.8589 -3.3120 H 1 noname 0.0288 37 H4 -20.2578 -6.9542 -2.7740 H 1 noname 0.0280 38 H5 -20.2219 -8.2549 -3.9532 H 1 noname 0.0280 39 H6 -19.5010 -5.5081 -4.3600 H 1 noname 0.0428 40 H7 -19.1185 -6.8214 -5.5248 H 1 noname 0.0428 41 H8 -17.0623 -7.0354 -4.7232 H 1 noname 0.1229 42 H9 -5.2809 -6.5919 -4.5305 H 1 noname 0.0458 43 H10 -5.0428 -5.0099 -3.8163 H 1 noname 0.0458 44 H11 -3.8592 -6.8618 -0.6337 H 1 noname 0.0458 45 H12 -3.6864 -5.2085 -1.4136 H 1 noname 0.0458 46 H13 -16.7191 -7.6646 -0.4593 H 1 noname 0.1371 47 H14 -3.1728 -6.3858 -5.4198 H 1 noname 0.0579 48 H15 -2.8951 -4.9303 -4.3992 H 1 noname 0.0579 49 H16 -1.9673 -7.6173 -1.7255 H 1 noname 0.0579 50 H17 -1.6028 -5.8986 -1.7439 H 1 noname 0.0579 51 H18 -4.7233 -9.1792 -3.2956 H 1 noname 0.0639 52 H19 -6.8095 -6.2065 -1.0384 H 1 noname 0.0639 53 H20 -15.2925 -7.6194 1.4154 H 1 noname 0.0639 54 H21 -13.9298 -8.7116 -2.4951 H 1 noname 0.0639 55 H22 -6.1614 -10.9257 -2.3184 H 1 noname 0.0639 56 H23 -8.2191 -7.9547 -0.0564 H 1 noname 0.0639 57 H24 -13.1134 -8.2951 2.3233 H 1 noname 0.0630 58 H25 -11.7574 -9.3408 -1.5875 H 1 noname 0.0630 59 H26 -7.3395 -11.3011 -0.2113 H 1 noname 0.1373 60 H27 -11.2006 -8.7566 2.9552 H 1 noname 0.0661 61 H28 -9.0380 -9.6664 3.6468 H 1 noname 0.0841 @BOND 1 1 16 1 2 1 17 1 3 2 13 2 4 3 9 1 5 3 12 1 6 3 41 1 7 4 14 1 8 4 15 1 9 4 18 1 10 5 13 1 11 5 19 1 12 5 46 1 13 6 24 1 14 6 31 1 15 6 59 1 16 7 30 2 17 7 31 1 18 8 31 2 19 8 33 1 20 9 10 1 21 9 13 1 22 9 34 1 23 10 11 1 24 10 35 1 25 10 36 1 26 11 12 1 27 11 37 1 28 11 38 1 29 12 39 1 30 12 40 1 31 14 17 1 32 14 44 1 33 14 45 1 34 15 16 1 35 15 42 1 36 15 43 1 37 16 47 1 38 16 48 1 39 17 49 1 40 17 50 1 41 18 20 2 42 18 21 1 43 19 22 2 44 19 23 1 45 20 25 1 46 20 51 1 47 21 26 2 48 21 52 1 49 22 28 1 50 22 53 1 51 23 29 2 52 23 54 1 53 24 25 2 54 24 26 1 55 25 55 1 56 26 56 1 57 27 28 2 58 27 29 1 59 27 30 1 60 28 57 1 61 29 58 1 62 30 32 1 63 32 33 2 64 32 60 1 65 33 61 1 @SUBSTRUCTURE 1 noname 1