@MOLECULE 88101405 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2320 0.0721 -1.0466 O.3 1 noname -0.3769 2 O2 1.9628 -5.5109 2.1548 O.2 1 noname -0.2998 3 O3 3.5041 -5.2331 -0.2538 O.3 1 noname -0.3914 4 C1 -4.1130 -3.1991 0.3199 C.3 1 noname -0.0290 5 C2 -4.2341 -2.2574 -0.9502 C.3 1 noname 0.0108 6 C3 -3.5775 -4.6537 -0.0020 C.3 1 noname -0.0336 7 C4 -2.1557 -4.3761 -0.6436 C.3 1 noname -0.0256 8 C5 -2.9514 -2.2273 -1.8436 C.3 1 noname -0.0435 9 C6 -4.5573 -0.8868 -0.2336 C.3 1 noname 0.1305 10 C7 -5.3665 -2.8407 1.1429 C.3 1 noname -0.0458 11 C8 -2.2859 -3.6116 -2.0143 C.3 1 noname -0.0484 12 C9 -1.1092 -5.5761 -0.6783 C.3 1 noname 0.0106 13 C10 -5.4640 -1.2945 0.9670 C.3 1 noname -0.0118 14 C11 -3.5006 -5.6058 1.2443 C.3 1 noname -0.0460 15 C12 -5.3370 -2.6871 -1.9983 C.3 1 noname -0.0556 16 C13 -2.4544 -6.7452 1.1653 C.3 1 noname -0.0304 17 C14 -1.2147 -6.2079 0.6537 C.2 1 noname -0.0288 18 C15 -1.2414 -6.6498 -1.7928 C.3 1 noname -0.0520 19 C16 0.2254 -4.9574 -0.9107 C.2 1 noname -0.0236 20 C17 -3.3658 -0.0692 0.3495 C.1 1 noname -0.0869 21 C18 -0.2124 -6.1873 1.5455 C.2 1 noname 0.0248 22 C19 1.2100 -4.9335 -0.0044 C.2 1 noname 0.0343 23 C20 1.0547 -5.5417 1.2964 C.2 1 noname 0.0735 24 C21 2.4447 -4.2907 -0.3317 C.3 1 noname 0.0718 25 C22 -2.4529 0.5573 0.7962 C.1 1 noname -0.1011 26 H1 -3.3406 -2.8086 1.0036 H 1 noname 0.0312 27 H2 -4.2051 -5.1514 -0.7488 H 1 noname 0.0309 28 H3 -1.6691 -3.6929 0.0782 H 1 noname 0.0317 29 H4 -3.2007 -1.8207 -2.8237 H 1 noname 0.0274 30 H5 -2.2280 -1.6012 -1.3213 H 1 noname 0.0274 31 H6 -6.2415 -3.3131 0.6965 H 1 noname 0.0271 32 H7 -5.3036 -3.1541 2.1850 H 1 noname 0.0271 33 H8 -2.8703 -4.2122 -2.7113 H 1 noname 0.0270 34 H9 -1.3009 -3.4541 -2.4538 H 1 noname 0.0270 35 H10 -6.4963 -1.0175 0.7532 H 1 noname 0.0306 36 H11 -5.1120 -0.7648 1.8522 H 1 noname 0.0306 37 H12 -4.4857 -6.0299 1.4388 H 1 noname 0.0273 38 H13 -3.1797 -4.9741 2.0725 H 1 noname 0.0273 39 H14 -5.3425 -1.9821 -2.8296 H 1 noname 0.0237 40 H15 -6.3149 -2.6888 -1.5168 H 1 noname 0.0237 41 H16 -5.1140 -3.6868 -2.3712 H 1 noname 0.0237 42 H17 -2.8164 -7.5250 0.4952 H 1 noname 0.0313 43 H18 -2.3260 -7.1587 2.1656 H 1 noname 0.0313 44 H19 -0.4544 -7.3946 -1.6749 H 1 noname 0.0242 45 H20 -2.2147 -7.1345 -1.7167 H 1 noname 0.0242 46 H21 -1.1479 -6.1737 -2.7688 H 1 noname 0.0242 47 H22 0.3949 -4.5372 -1.7909 H 1 noname 0.0590 48 H23 -4.6787 0.2860 -1.8267 H 1 noname 0.2121 49 H24 -0.3483 -6.6368 2.4171 H 1 noname 0.0663 50 H25 2.3886 -3.8900 -1.3438 H 1 noname 0.0616 51 H26 2.6288 -3.4782 0.3711 H 1 noname 0.0616 52 H27 -1.7479 1.0411 1.1413 H 1 noname 0.1238 53 H28 4.3503 -4.7926 -0.4782 H 1 noname 0.2105 @BOND 1 9 1 1 2 1 48 1 3 2 23 2 4 3 24 1 5 3 53 1 6 4 5 1 7 4 6 1 8 4 10 1 9 4 26 1 10 5 8 1 11 5 9 1 12 5 15 1 13 6 7 1 14 6 14 1 15 6 27 1 16 7 11 1 17 7 12 1 18 7 28 1 19 8 11 1 20 8 29 1 21 8 30 1 22 9 13 1 23 9 20 1 24 10 13 1 25 10 31 1 26 10 32 1 27 11 33 1 28 11 34 1 29 12 17 1 30 12 18 1 31 12 19 1 32 13 35 1 33 13 36 1 34 14 16 1 35 14 37 1 36 14 38 1 37 15 39 1 38 15 40 1 39 15 41 1 40 16 17 1 41 16 42 1 42 16 43 1 43 17 21 2 44 18 44 1 45 18 45 1 46 18 46 1 47 19 22 2 48 19 47 1 49 20 25 3 50 21 23 1 51 21 49 1 52 22 23 1 53 22 24 1 54 24 50 1 55 24 51 1 56 25 52 1 @SUBSTRUCTURE 1 noname 1