@MOLECULE 71587302 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 0.5968 -1.9572 -2.7527 O.2 1 noname -0.2882 2 O2 0.0754 1.1910 -3.0175 O.3 1 noname -0.2137 3 O3 -1.1714 0.8730 4.9730 O.3 1 noname -0.2671 4 O4 1.6246 0.9788 4.8142 O.3 1 noname -0.2670 5 O5 -0.9536 2.2146 -1.3331 O.2 1 noname -0.2492 6 O6 -0.9359 -5.9427 -0.9339 O.3 1 noname -0.2139 7 O7 0.7915 -5.3043 0.3064 O.2 1 noname -0.2495 8 N1 0.5320 -0.6923 -0.8906 N.3 1 noname -0.0521 9 N2 2.1008 -4.0266 -1.8056 N.3 1 noname -0.2949 10 C1 -0.7760 -0.1562 -1.1580 C.3 1 noname 0.1072 11 C2 -1.5546 -0.0698 0.1866 C.3 1 noname -0.0017 12 C3 1.3656 0.0029 0.0702 C.3 1 noname 0.0322 13 C4 -0.7175 0.2169 1.3912 C.2 1 noname -0.0472 14 C5 0.6877 0.2852 1.3316 C.2 1 noname -0.0454 15 C6 1.9622 -2.8083 -0.9699 C.3 1 noname 0.0794 16 C7 1.0130 -1.7916 -1.5719 C.2 1 noname 0.0555 17 C8 0.8318 -4.7510 -2.0420 C.3 1 noname 0.0946 18 C9 -1.3187 0.4293 2.6278 C.2 1 noname -0.0147 19 C10 -0.5863 1.1414 -1.8459 C.2 1 noname 0.1443 20 C11 1.4827 0.5139 2.4792 C.2 1 noname -0.0122 21 C12 1.1285 -5.8519 -3.0183 C.3 1 noname -0.0240 22 C13 3.4597 -2.4162 -0.8696 C.3 1 noname -0.0412 23 C14 -0.5518 0.6614 3.7897 C.2 1 noname 0.0273 24 C15 0.8630 0.7359 3.7173 C.2 1 noname 0.0281 25 C16 1.7313 -5.3832 -4.3600 C.3 1 noname -0.0259 26 C17 0.2397 -5.3203 -0.8204 C.2 1 noname 0.1438 27 C18 1.9822 -6.5201 -5.2607 C.2 1 noname -0.0549 28 C19 2.5557 -6.2681 -6.5282 C.2 1 noname -0.0572 29 C20 1.6655 -7.8654 -4.9047 C.2 1 noname -0.0572 30 C21 -1.3343 -0.3660 5.6742 C.3 1 noname 0.0424 31 C22 1.8378 2.3901 4.9587 C.3 1 noname 0.0424 32 C23 2.7905 -7.3499 -7.3951 C.2 1 noname -0.0605 33 C24 1.8977 -8.9237 -5.7591 C.2 1 noname -0.0605 34 C25 2.4624 -8.6682 -7.0109 C.2 1 noname -0.0616 35 H1 -1.3518 -0.8096 -1.8316 H 1 noname 0.0584 36 H2 -2.2835 0.7180 0.1088 H 1 noname 0.0338 37 H3 -2.0987 -0.9912 0.3666 H 1 noname 0.0338 38 H4 1.8427 0.8491 -0.4330 H 1 noname 0.0486 39 H5 2.1474 -0.5902 0.4397 H 1 noname 0.0486 40 H6 1.5601 -3.0631 0.0346 H 1 noname 0.0559 41 H7 0.0784 -4.1787 -2.5708 H 1 noname 0.0574 42 H8 2.7652 -4.6825 -1.3565 H 1 noname 0.1237 43 H9 -2.3286 0.4202 2.6861 H 1 noname 0.0654 44 H10 2.5099 0.5153 2.4330 H 1 noname 0.0654 45 H11 0.1647 -6.3261 -3.2348 H 1 noname 0.0291 46 H12 1.8216 -6.5425 -2.5222 H 1 noname 0.0291 47 H13 3.6601 -1.8358 0.0174 H 1 noname 0.0251 48 H14 3.7449 -1.8424 -1.7514 H 1 noname 0.0251 49 H15 4.0556 -3.3259 -0.7967 H 1 noname 0.0251 50 H16 1.0480 -4.6829 -4.8404 H 1 noname 0.0316 51 H17 2.6773 -4.8590 -4.2242 H 1 noname 0.0316 52 H18 0.4018 2.0564 -3.3430 H 1 noname 0.2213 53 H19 2.8052 -5.3131 -6.8345 H 1 noname 0.0625 54 H20 1.2513 -8.1635 -4.0203 H 1 noname 0.0625 55 H21 -1.8342 -0.1822 6.6252 H 1 noname 0.0535 56 H22 -1.9362 -1.0473 5.0730 H 1 noname 0.0535 57 H23 -0.3563 -0.8108 5.8579 H 1 noname 0.0535 58 H24 2.4497 2.5766 5.8412 H 1 noname 0.0535 59 H25 0.8772 2.8931 5.0698 H 1 noname 0.0535 60 H26 2.3483 2.7728 4.0750 H 1 noname 0.0535 61 H27 -1.1531 -6.5022 -0.1773 H 1 noname 0.2213 62 H28 3.2022 -7.1858 -8.3142 H 1 noname 0.0622 63 H29 1.6428 -9.8613 -5.4358 H 1 noname 0.0622 64 H30 2.6269 -9.4544 -7.6274 H 1 noname 0.0622 @BOND 1 1 16 2 2 2 19 1 3 2 52 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 61 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 1 15 15 9 1 16 17 9 1 17 9 42 1 18 10 11 1 19 10 19 1 20 10 35 1 21 11 13 1 22 11 36 1 23 11 37 1 24 12 14 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 18 2 29 14 20 2 30 15 16 1 31 15 22 1 32 15 40 1 33 17 21 1 34 17 26 1 35 17 41 1 36 18 23 1 37 18 43 1 38 20 24 1 39 20 44 1 40 21 25 1 41 21 45 1 42 21 46 1 43 22 47 1 44 22 48 1 45 22 49 1 46 23 24 2 47 25 27 1 48 25 50 1 49 25 51 1 50 27 28 2 51 27 29 1 52 28 32 1 53 28 53 1 54 29 33 2 55 29 54 1 56 30 55 1 57 30 56 1 58 30 57 1 59 31 58 1 60 31 59 1 61 31 60 1 62 32 34 2 63 32 62 1 64 33 34 1 65 33 63 1 66 34 64 1 @SUBSTRUCTURE 1 noname 1