@MOLECULE 119026222 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2735 0.7487 0.3186 O.3 1 noname -0.3920 2 O2 -1.8406 -2.5938 1.7899 O.3 1 noname -0.3886 3 O3 0.7527 -3.8927 -3.1221 O.2 1 noname -0.2982 4 O4 5.0633 -4.6829 0.6027 O.2 1 noname -0.2964 5 O5 3.9195 -5.5018 3.1515 O.3 1 noname -0.3952 6 O6 -6.7991 1.7518 -7.3071 O.3 1 noname -0.2096 7 O7 -5.5399 2.8704 -5.7318 O.2 1 noname -0.2545 8 C1 -1.3321 -1.1226 -1.1231 C.3 1 noname 0.0237 9 C2 -2.1171 -1.8428 -2.3302 C.3 1 noname -0.0104 10 C3 -2.8363 -0.6297 -3.0152 C.3 1 noname -0.0295 11 C4 -2.6057 -0.3527 -0.5238 C.3 1 noname 0.0641 12 C5 -0.7127 -2.2709 -0.3063 C.2 1 noname -0.0044 13 C6 0.8810 -4.2279 -0.1583 C.3 1 noname 0.0005 14 C7 -3.3536 0.1728 -1.7779 C.3 1 noname -0.0224 15 C8 1.6628 -3.2657 0.8644 C.3 1 noname -0.0145 16 C9 0.0115 -3.2537 -0.9520 C.2 1 noname 0.0432 17 C10 -1.0163 -2.5262 -3.1960 C.3 1 noname 0.0171 18 C11 -0.6707 -2.0917 1.1558 C.3 1 noname 0.0768 19 C12 -3.9102 -0.8600 -4.1524 C.3 1 noname -0.0402 20 C13 0.6547 -2.5659 1.8332 C.3 1 noname -0.0183 21 C14 -0.1218 -0.0189 -1.5250 C.3 1 noname -0.0527 22 C15 -3.1712 -2.9693 -1.9433 C.3 1 noname -0.0580 23 C16 3.0121 -3.8201 1.5118 C.3 1 noname 0.0529 24 C17 -0.0397 -3.2684 -2.3757 C.2 1 noname 0.1030 25 C18 1.9839 -5.1369 -0.8951 C.3 1 noname -0.0364 26 C19 -0.1057 -5.3313 0.4122 C.3 1 noname -0.0551 27 C20 3.3934 -4.5179 -1.0070 C.3 1 noname 0.0076 28 C21 3.8822 -4.3154 0.3818 C.2 1 noname 0.1387 29 C22 -4.4681 0.5296 -4.6142 C.3 1 noname -0.0411 30 C23 -3.3504 -1.6455 -5.3876 C.3 1 noname -0.0622 31 C24 2.7453 -4.9722 2.5488 C.3 1 noname 0.0558 32 C25 3.7932 -2.6810 2.2670 C.3 1 noname -0.0502 33 C26 -5.6527 0.4960 -5.6054 C.3 1 noname 0.0339 34 C27 -5.9950 1.7937 -6.2068 C.2 1 noname 0.1390 35 C28 -7.2224 2.8497 -8.1089 C.3 1 noname 0.0453 36 H1 -2.0588 -0.0213 -3.4888 H 1 noname 0.0312 37 H2 -3.2624 -0.9965 0.0749 H 1 noname 0.0609 38 H3 -4.4311 0.0590 -1.6365 H 1 noname 0.0296 39 H4 -3.1533 1.2374 -1.9209 H 1 noname 0.0296 40 H5 2.0301 -2.4308 0.2318 H 1 noname 0.0323 41 H6 -1.4334 -3.2710 -3.8670 H 1 noname 0.0356 42 H7 -0.4775 -1.8047 -3.8130 H 1 noname 0.0356 43 H8 -0.7295 -1.0185 1.3562 H 1 noname 0.0648 44 H9 -4.7385 -1.4297 -3.7255 H 1 noname 0.0303 45 H10 0.4202 -3.2251 2.6568 H 1 noname 0.0300 46 H11 1.1315 -1.6765 2.2549 H 1 noname 0.0300 47 H12 0.3036 0.3840 -0.6055 H 1 noname 0.0240 48 H13 -0.4715 0.8325 -2.1062 H 1 noname 0.0240 49 H14 0.6957 -0.4902 -2.0681 H 1 noname 0.0240 50 H15 -3.6239 -3.4011 -2.8366 H 1 noname 0.0236 51 H16 -3.9915 -2.5954 -1.3329 H 1 noname 0.0236 52 H17 -2.7093 -3.7914 -1.3992 H 1 noname 0.0236 53 H18 1.6587 -5.5424 -1.8520 H 1 noname 0.0280 54 H19 2.1509 -6.0776 -0.3671 H 1 noname 0.0280 55 H20 -0.6343 -5.8171 -0.4158 H 1 noname 0.0239 56 H21 -0.8668 -4.9197 1.0703 H 1 noname 0.0239 57 H22 0.3979 -6.1122 0.9869 H 1 noname 0.0239 58 H23 3.3635 -3.5814 -1.5731 H 1 noname 0.0347 59 H24 4.0362 -5.2213 -1.5504 H 1 noname 0.0347 60 H25 -4.8455 1.0984 -3.7617 H 1 noname 0.0275 61 H26 -3.6421 1.0966 -5.0585 H 1 noname 0.0275 62 H27 -3.1305 1.1831 0.5117 H 1 noname 0.2104 63 H28 -4.0878 -1.7198 -6.1877 H 1 noname 0.0233 64 H29 -3.0830 -2.6650 -5.1300 H 1 noname 0.0233 65 H30 -2.4723 -1.1400 -5.7917 H 1 noname 0.0233 66 H31 2.1272 -4.6064 3.3656 H 1 noname 0.0573 67 H32 2.2342 -5.8181 2.1023 H 1 noname 0.0573 68 H33 4.7432 -3.0437 2.6656 H 1 noname 0.0241 69 H34 3.2182 -2.3145 3.1169 H 1 noname 0.0241 70 H35 4.0155 -1.8296 1.6184 H 1 noname 0.0241 71 H36 -1.8362 -3.5540 1.6688 H 1 noname 0.2108 72 H37 -6.5306 0.0829 -5.1086 H 1 noname 0.0372 73 H38 -5.4385 -0.1747 -6.4376 H 1 noname 0.0372 74 H39 3.6721 -6.2106 3.7814 H 1 noname 0.2100 75 H40 -7.8596 2.4864 -8.9152 H 1 noname 0.0536 76 H41 -7.7814 3.5547 -7.4936 H 1 noname 0.0536 77 H42 -6.3502 3.3483 -8.5317 H 1 noname 0.0536 @BOND 1 11 1 1 2 1 62 1 3 18 2 1 4 2 71 1 5 3 24 2 6 4 28 2 7 5 31 1 8 5 74 1 9 6 34 1 10 6 35 1 11 7 34 2 12 8 9 1 13 8 11 1 14 8 12 1 15 8 21 1 16 9 10 1 17 9 17 1 18 9 22 1 19 10 14 1 20 10 19 1 21 10 36 1 22 11 14 1 23 11 37 1 24 12 16 2 25 12 18 1 26 13 15 1 27 13 16 1 28 13 25 1 29 13 26 1 30 14 38 1 31 14 39 1 32 15 20 1 33 15 23 1 34 15 40 1 35 16 24 1 36 17 24 1 37 17 41 1 38 17 42 1 39 18 20 1 40 18 43 1 41 19 29 1 42 19 30 1 43 19 44 1 44 20 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 21 49 1 49 22 50 1 50 22 51 1 51 22 52 1 52 23 28 1 53 23 31 1 54 23 32 1 55 25 27 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 27 28 1 62 27 58 1 63 27 59 1 64 29 33 1 65 29 60 1 66 29 61 1 67 30 63 1 68 30 64 1 69 30 65 1 70 31 66 1 71 31 67 1 72 32 68 1 73 32 69 1 74 32 70 1 75 33 34 1 76 33 72 1 77 33 73 1 78 35 75 1 79 35 76 1 80 35 77 1 @SUBSTRUCTURE 1 noname 1