@MOLECULE 86278324 75 74 1 SMALL USER_CHARGES @ATOM 1 P1 -3.5885 -4.8889 -8.4338 P 1 noname 0.0142 2 O1 1.4894 -0.5379 0.3597 O.2 1 noname -0.2908 3 O2 -2.3633 -4.2109 -7.7928 O.3 1 noname -0.1545 4 O3 0.7396 -3.1166 3.0839 O.3 1 noname -0.1990 5 O4 1.0572 -0.9876 3.7464 O.2 1 noname -0.2526 6 O5 -8.2796 1.6155 4.3242 O.3 1 noname -0.1995 7 O6 -6.5278 1.9874 5.6899 O.2 1 noname -0.2533 8 O7 -3.1784 -5.5305 -9.7724 O.3 1 noname -0.1646 9 O8 -4.1271 -5.9771 -7.4866 O.3 1 noname -0.1646 10 O9 -4.6140 -3.9052 -8.6672 O.2 1 noname -0.1968 11 O10 3.4406 -5.4774 3.7432 O.3 1 noname -0.3821 12 O11 -11.4130 0.5966 5.8885 O.3 1 noname -0.3821 13 N1 -0.2799 0.2637 -0.7628 N.3 1 noname -0.0747 14 N2 -0.5106 -1.3673 2.1873 N.3 1 noname -0.0301 15 N3 -6.0923 1.6057 3.5224 N.3 1 noname -0.0382 16 C1 -1.8381 0.4629 1.3776 C.3 1 noname -0.0287 17 C2 -0.4281 -0.0727 1.6348 C.3 1 noname 0.0900 18 C3 -2.6105 0.5197 2.6971 C.3 1 noname -0.0501 19 C4 -1.1217 -0.9973 -2.6252 C.3 1 noname -0.0402 20 C5 -0.7143 -1.6347 -3.9551 C.3 1 noname -0.0520 21 C6 -4.0205 1.0553 2.4400 C.3 1 noname -0.0400 22 C7 0.0955 -0.3237 -1.9884 C.3 1 noname 0.0027 23 C8 -1.9316 -2.3083 -4.5919 C.3 1 noname -0.0510 24 C9 0.3090 -0.1270 0.3757 C.2 1 noname 0.0461 25 C10 -1.5242 -2.9457 -5.9218 C.3 1 noname -0.0286 26 C11 -4.7930 1.1122 3.7594 C.3 1 noname 0.0050 27 C12 -2.7414 -3.6193 -6.5586 C.3 1 noname 0.0625 28 C13 0.4427 -1.8011 3.0231 C.2 1 noname 0.0505 29 C14 -6.9531 1.7424 4.5403 C.2 1 noname 0.0475 30 C15 2.0567 -3.5327 3.4135 C.3 1 noname 0.0811 31 C16 2.1235 -5.0613 3.4136 C.3 1 noname 0.0704 32 C17 -9.1239 1.1290 5.3571 C.3 1 noname 0.0811 33 C18 -10.5687 1.0830 4.8556 C.3 1 noname 0.0704 34 C19 3.5027 -6.8961 3.7433 C.3 1 noname 0.0357 35 C20 -12.7539 0.5539 5.4231 C.3 1 noname 0.0357 36 H1 -2.3560 -0.1969 0.6816 H 1 noname 0.0287 37 H2 -1.7743 1.4637 0.9505 H 1 noname 0.0287 38 H3 0.0898 0.5871 2.3308 H 1 noname 0.0567 39 H4 -2.6743 -0.4811 3.1242 H 1 noname 0.0268 40 H5 -2.0926 1.1795 3.3932 H 1 noname 0.0268 41 H6 -1.8979 -0.2527 -2.8019 H 1 noname 0.0279 42 H7 -1.5029 -1.7675 -1.9548 H 1 noname 0.0279 43 H8 -0.3331 -0.8645 -4.6255 H 1 noname 0.0267 44 H9 0.0619 -2.3793 -3.7784 H 1 noname 0.0267 45 H10 -4.5384 0.3955 1.7439 H 1 noname 0.0279 46 H11 -3.9567 2.0561 2.0128 H 1 noname 0.0279 47 H12 0.4768 0.4465 -2.6588 H 1 noname 0.0432 48 H13 0.8718 -1.0683 -1.8117 H 1 noname 0.0432 49 H14 -2.7078 -1.5637 -4.7686 H 1 noname 0.0267 50 H15 -2.3128 -3.0785 -3.9214 H 1 noname 0.0267 51 H16 -0.9645 0.9507 -0.7438 H 1 noname 0.1310 52 H17 -1.1429 -2.1755 -6.5922 H 1 noname 0.0290 53 H18 -0.7479 -3.6903 -5.7451 H 1 noname 0.0290 54 H19 -4.8567 0.1114 4.1865 H 1 noname 0.0433 55 H20 -4.2750 1.7720 4.4555 H 1 noname 0.0433 56 H21 -1.2575 -1.9439 1.9624 H 1 noname 0.1343 57 H22 -3.5176 -2.8747 -6.7352 H 1 noname 0.0576 58 H23 -3.1226 -4.3895 -5.8881 H 1 noname 0.0576 59 H24 -6.3631 1.8463 2.6226 H 1 noname 0.1334 60 H25 2.3194 -3.1575 4.4026 H 1 noname 0.0597 61 H26 2.7572 -3.1385 2.6774 H 1 noname 0.0597 62 H27 1.4230 -5.4556 4.1497 H 1 noname 0.0590 63 H28 1.8608 -5.4365 2.4245 H 1 noname 0.0590 64 H29 -9.0600 1.7910 6.2206 H 1 noname 0.0597 65 H30 -8.8067 0.1263 5.6436 H 1 noname 0.0597 66 H31 -3.4292 -6.6465 -7.3277 H 1 noname 0.2283 67 H32 -10.8859 2.0857 4.5690 H 1 noname 0.0590 68 H33 -10.6326 0.4210 3.9920 H 1 noname 0.0590 69 H34 4.5136 -7.2155 3.9963 H 1 noname 0.0529 70 H35 2.8021 -7.2903 4.4794 H 1 noname 0.0529 71 H36 3.2399 -7.2713 2.7543 H 1 noname 0.0529 72 H37 -13.4020 0.1805 6.2159 H 1 noname 0.0529 73 H38 -13.0711 1.5566 5.1365 H 1 noname 0.0529 74 H39 -12.8178 -0.1081 4.5595 H 1 noname 0.0529 75 H40 -2.4805 -6.1999 -9.6135 H 1 noname 0.2283 @BOND 1 1 3 1 2 1 8 1 3 1 9 1 4 1 10 2 5 2 24 2 6 3 27 1 7 4 28 1 8 4 30 1 9 5 28 2 10 6 29 1 11 6 32 1 12 7 29 2 13 8 75 1 14 9 66 1 15 11 31 1 16 11 34 1 17 12 33 1 18 12 35 1 19 13 22 1 20 13 24 1 21 13 51 1 22 14 17 1 23 14 28 1 24 14 56 1 25 15 26 1 26 15 29 1 27 15 59 1 28 16 17 1 29 16 18 1 30 16 36 1 31 16 37 1 32 17 24 1 33 17 38 1 34 18 21 1 35 18 39 1 36 18 40 1 37 19 20 1 38 19 22 1 39 19 41 1 40 19 42 1 41 20 23 1 42 20 43 1 43 20 44 1 44 21 26 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 23 25 1 50 23 49 1 51 23 50 1 52 25 27 1 53 25 52 1 54 25 53 1 55 26 54 1 56 26 55 1 57 27 57 1 58 27 58 1 59 30 31 1 60 30 60 1 61 30 61 1 62 31 62 1 63 31 63 1 64 32 33 1 65 32 64 1 66 32 65 1 67 33 67 1 68 33 68 1 69 34 69 1 70 34 70 1 71 34 71 1 72 35 72 1 73 35 73 1 74 35 74 1 @SUBSTRUCTURE 1 noname 1