@MOLECULE 89971161 61 64 1 SMALL USER_CHARGES @ATOM 1 P1 5.8160 -7.1083 -0.0789 P 1 noname 0.0162 2 O1 1.9166 -3.9395 -2.8691 O.3 1 noname -0.3813 3 O2 1.2283 -7.1239 -7.0103 O.3 1 noname -0.3926 4 O3 1.6626 -6.3076 -1.4459 O.2 1 noname -0.2776 5 O4 4.6456 -6.9948 -1.0733 O.3 1 noname -0.1489 6 O5 2.2285 -3.1492 -12.7252 O.2 1 noname -0.3012 7 O6 6.6666 -8.3442 -0.4261 O.3 1 noname -0.1643 8 O7 6.6893 -5.8429 -0.1673 O.3 1 noname -0.1643 9 O8 5.2986 -7.2419 1.2582 O.2 1 noname -0.1964 10 C1 2.8860 -5.6515 -4.4225 C.3 1 noname 0.0091 11 C2 3.6695 -4.5744 -5.2527 C.3 1 noname -0.0293 12 C3 3.7522 -4.9487 -6.7751 C.3 1 noname -0.0315 13 C4 2.2476 -4.8318 -7.3359 C.3 1 noname -0.0029 14 C5 2.9230 -4.9446 -2.9972 C.3 1 noname 0.1309 15 C6 1.4413 -5.8049 -5.0163 C.3 1 noname -0.0178 16 C7 2.1851 -4.6905 -8.9317 C.3 1 noname -0.0052 17 C8 1.2443 -5.7741 -6.5618 C.3 1 noname 0.0587 18 C9 4.8828 -4.2199 -4.3595 C.3 1 noname -0.0463 19 C10 4.2769 -4.1800 -2.9389 C.3 1 noname -0.0160 20 C11 4.8380 -4.1534 -7.5380 C.3 1 noname -0.0460 21 C12 3.4820 -7.1063 -4.4857 C.3 1 noname -0.0561 22 C13 3.2645 -3.7583 -9.4031 C.2 1 noname -0.0340 23 C14 4.3064 -3.2030 -8.6012 C.3 1 noname -0.0307 24 C15 0.7901 -4.1274 -9.4081 C.3 1 noname -0.0365 25 C16 2.3667 -6.1051 -9.5883 C.3 1 noname -0.0555 26 C17 2.7518 -5.7475 -1.6960 C.2 1 noname 0.1751 27 C18 0.7430 -3.3491 -10.7569 C.3 1 noname 0.0110 28 C19 3.2291 -3.0825 -10.5616 C.2 1 noname 0.0227 29 C20 2.1074 -3.1866 -11.4817 C.2 1 noname 0.0936 30 C21 3.8614 -5.8551 -0.7532 C.3 1 noname 0.1239 31 H1 3.1564 -3.5986 -5.2541 H 1 noname 0.0312 32 H2 4.0783 -5.9767 -6.9191 H 1 noname 0.0310 33 H3 1.9076 -3.8399 -7.0162 H 1 noname 0.0341 34 H4 0.7779 -5.0759 -4.5508 H 1 noname 0.0300 35 H5 1.0373 -6.7502 -4.6538 H 1 noname 0.0300 36 H6 0.2245 -5.3933 -6.7245 H 1 noname 0.0603 37 H7 5.2522 -3.2293 -4.6249 H 1 noname 0.0271 38 H8 5.6262 -5.0148 -4.4187 H 1 noname 0.0271 39 H9 4.0972 -3.1446 -2.6494 H 1 noname 0.0301 40 H10 4.9818 -4.6479 -2.2517 H 1 noname 0.0301 41 H11 5.5451 -4.8476 -7.9920 H 1 noname 0.0273 42 H12 5.4425 -3.5936 -6.8243 H 1 noname 0.0273 43 H13 2.8708 -7.7760 -3.8807 H 1 noname 0.0237 44 H14 3.4863 -7.4526 -5.5193 H 1 noname 0.0237 45 H15 4.5019 -7.0982 -4.1010 H 1 noname 0.0237 46 H16 3.9511 -2.2885 -8.1262 H 1 noname 0.0313 47 H17 5.1090 -2.8351 -9.2404 H 1 noname 0.0313 48 H18 0.0599 -4.9363 -9.4297 H 1 noname 0.0280 49 H19 0.4447 -3.4133 -8.6605 H 1 noname 0.0280 50 H20 2.3244 -6.0102 -10.6733 H 1 noname 0.0239 51 H21 1.5699 -6.7676 -9.2501 H 1 noname 0.0239 52 H22 3.3319 -6.5195 -9.2971 H 1 noname 0.0239 53 H23 1.9743 -3.5309 -1.9802 H 1 noname 0.2114 54 H24 0.0298 -3.8279 -11.4279 H 1 noname 0.0350 55 H25 0.2907 -2.3671 -10.6185 H 1 noname 0.0350 56 H26 0.5830 -7.6367 -6.4802 H 1 noname 0.2104 57 H27 3.9900 -2.4948 -10.7976 H 1 noname 0.0659 58 H28 3.4697 -5.9563 0.2590 H 1 noname 0.0661 59 H29 4.4795 -4.9595 -0.8157 H 1 noname 0.0661 60 H30 7.0415 -5.7519 -1.0773 H 1 noname 0.2283 61 H31 7.0188 -8.2533 -1.3361 H 1 noname 0.2283 @BOND 1 1 5 1 2 1 7 1 3 1 8 1 4 1 9 2 5 14 2 1 6 2 53 1 7 17 3 1 8 3 56 1 9 4 26 2 10 5 30 1 11 6 29 2 12 7 61 1 13 8 60 1 14 10 11 1 15 10 14 1 16 10 15 1 17 10 21 1 18 11 12 1 19 11 18 1 20 11 31 1 21 12 13 1 22 12 20 1 23 12 32 1 24 13 16 1 25 13 17 1 26 13 33 1 27 14 19 1 28 14 26 1 29 15 17 1 30 15 34 1 31 15 35 1 32 16 22 1 33 16 24 1 34 16 25 1 35 17 36 1 36 18 19 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 20 23 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 28 2 49 23 46 1 50 23 47 1 51 24 27 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 30 1 58 27 29 1 59 27 54 1 60 27 55 1 61 28 29 1 62 28 57 1 63 30 58 1 64 30 59 1 @SUBSTRUCTURE 1 noname 1