@MOLECULE 91810497 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.2905 6.1349 1.0521 O.3 1 noname -0.1971 2 O2 1.9043 7.0426 -1.0901 O.2 1 noname -0.2884 3 O3 0.3590 -2.3181 2.8814 O.3 1 noname -0.3915 4 O4 4.3262 -4.1422 1.2303 O.2 1 noname -0.3007 5 O5 5.1567 7.3467 1.5648 O.2 1 noname -0.2543 6 C1 1.8747 4.1585 0.3293 C.3 1 noname 0.0078 7 C2 2.1825 3.3538 1.6675 C.3 1 noname -0.0260 8 C3 2.1392 1.7749 1.4445 C.3 1 noname -0.0155 9 C4 3.4000 1.3297 0.6053 C.3 1 noname -0.0253 10 C5 1.9237 5.6714 0.8613 C.3 1 noname 0.1411 11 C6 2.9509 3.6845 -0.7240 C.3 1 noname -0.0440 12 C7 1.3379 4.0568 2.7448 C.3 1 noname -0.0460 13 C8 3.2730 2.1319 -0.7838 C.3 1 noname -0.0484 14 C9 3.6911 -0.2753 0.6814 C.3 1 noname -0.0032 15 C10 1.3436 5.5314 2.3060 C.3 1 noname -0.0152 16 C11 0.4745 3.8699 -0.3528 C.3 1 noname -0.0561 17 C12 1.6972 0.9109 2.5127 C.2 1 noname -0.0567 18 C13 2.8244 -1.0473 1.6849 C.2 1 noname -0.0168 19 C14 5.2112 -0.5869 1.0922 C.3 1 noname -0.0362 20 C15 1.3455 6.7643 -0.0098 C.2 1 noname 0.1543 21 C16 1.8478 -0.4333 2.4781 C.2 1 noname -0.0393 22 C17 3.6113 -0.8807 -0.7702 C.3 1 noname -0.0552 23 C18 5.5466 -2.0745 1.5248 C.3 1 noname 0.0110 24 C19 3.1558 -2.3512 1.9529 C.2 1 noname 0.0328 25 C20 0.9601 -1.1394 3.4168 C.3 1 noname 0.0682 26 C21 4.3234 -2.9156 1.4951 C.2 1 noname 0.0964 27 C22 0.1640 7.6038 0.2344 C.3 1 noname -0.0026 28 C23 3.9057 7.2727 1.5691 C.2 1 noname 0.1425 29 C24 3.2102 8.4407 2.1193 C.3 1 noname 0.0221 30 H1 3.2105 3.5871 2.0026 H 1 noname 0.0315 31 H2 1.2623 1.6077 0.8195 H 1 noname 0.0352 32 H3 4.2728 1.8275 1.0501 H 1 noname 0.0318 33 H4 2.6671 4.0352 -1.7163 H 1 noname 0.0273 34 H5 3.8820 4.1532 -0.4056 H 1 noname 0.0273 35 H6 0.3182 3.6728 2.7149 H 1 noname 0.0271 36 H7 1.7227 3.9093 3.7539 H 1 noname 0.0271 37 H8 2.5457 1.6344 -1.4255 H 1 noname 0.0270 38 H9 4.2054 2.0026 -1.3334 H 1 noname 0.0270 39 H10 0.3259 5.9210 2.3283 H 1 noname 0.0301 40 H11 1.9700 6.1298 2.9676 H 1 noname 0.0301 41 H12 0.3781 4.4746 -1.2545 H 1 noname 0.0237 42 H13 -0.3269 4.1226 0.3416 H 1 noname 0.0237 43 H14 0.4087 2.8139 -0.6146 H 1 noname 0.0237 44 H15 1.1373 1.3545 3.2059 H 1 noname 0.0582 45 H16 5.5228 0.0994 1.8795 H 1 noname 0.0280 46 H17 5.8570 -0.3162 0.2570 H 1 noname 0.0280 47 H18 3.8046 -1.9526 -0.7280 H 1 noname 0.0239 48 H19 2.6173 -0.7067 -1.1823 H 1 noname 0.0239 49 H20 4.3567 -0.4018 -1.4051 H 1 noname 0.0239 50 H21 5.9634 -2.0748 2.5319 H 1 noname 0.0350 51 H22 6.3947 -2.4940 0.9836 H 1 noname 0.0350 52 H23 2.6542 -2.9426 2.5884 H 1 noname 0.0663 53 H24 0.1815 -0.4591 3.7621 H 1 noname 0.0614 54 H25 1.5705 -1.4991 4.2452 H 1 noname 0.0614 55 H26 -0.7193 6.9713 0.3224 H 1 noname 0.0311 56 H27 0.3021 8.1655 1.1583 H 1 noname 0.0311 57 H28 0.0331 8.2973 -0.5963 H 1 noname 0.0311 58 H29 3.5020 8.5804 3.1602 H 1 noname 0.0336 59 H30 2.1332 8.2826 2.0620 H 1 noname 0.0336 60 H31 3.4783 9.3273 1.5447 H 1 noname 0.0336 61 H32 -0.2143 -2.7301 3.5611 H 1 noname 0.2105 @BOND 1 10 1 1 2 1 28 1 3 2 20 2 4 3 25 1 5 3 61 1 6 4 26 2 7 5 28 2 8 6 7 1 9 6 10 1 10 6 11 1 11 6 16 1 12 7 8 1 13 7 12 1 14 7 30 1 15 8 9 1 16 8 17 1 17 8 31 1 18 9 13 1 19 9 14 1 20 9 32 1 21 10 15 1 22 10 20 1 23 11 13 1 24 11 33 1 25 11 34 1 26 12 15 1 27 12 35 1 28 12 36 1 29 13 37 1 30 13 38 1 31 14 18 1 32 14 19 1 33 14 22 1 34 15 39 1 35 15 40 1 36 16 41 1 37 16 42 1 38 16 43 1 39 17 21 2 40 17 44 1 41 18 21 1 42 18 24 2 43 19 23 1 44 19 45 1 45 19 46 1 46 20 27 1 47 21 25 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 26 1 52 23 50 1 53 23 51 1 54 24 26 1 55 24 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 29 1 62 29 58 1 63 29 59 1 64 29 60 1 @SUBSTRUCTURE 1 noname 1