@MOLECULE 71316292 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2316 -2.7172 2.3900 O.2 1 noname -0.2885 2 O2 -8.2837 0.9436 4.6559 O.3 1 noname -0.2138 3 O3 -7.5135 0.1656 6.5940 O.2 1 noname -0.2493 4 O4 -1.8378 -4.0837 1.7150 O.3 1 noname -0.2019 5 O5 -0.6965 -2.0688 1.7677 O.2 1 noname -0.2478 6 N1 -6.2337 -1.1731 3.7033 N.3 1 noname -0.0554 7 N2 -4.0749 -2.3666 1.7023 N.3 1 noname -0.2949 8 C1 -7.2909 -1.2954 4.7009 C.3 1 noname 0.1028 9 C2 -6.4658 -2.2429 5.5836 C.3 1 noname -0.0263 10 C3 -5.0188 -1.6751 5.4940 C.3 1 noname -0.0379 11 C4 -5.0128 -0.6875 4.3031 C.3 1 noname 0.0068 12 C5 -6.3286 -1.8308 2.4701 C.2 1 noname 0.0541 13 C6 -5.3709 -1.7242 1.3254 C.3 1 noname 0.0794 14 C7 -7.7070 -0.0365 5.3722 C.2 1 noname 0.1441 15 C8 -2.9146 -2.1627 0.8254 C.3 1 noname 0.0948 16 C9 -5.9128 -2.3492 -0.0156 C.3 1 noname -0.0412 17 C10 -2.6659 -0.6803 0.4528 C.3 1 noname -0.0240 18 C11 -1.6749 -0.5792 -0.7109 C.3 1 noname -0.0259 19 C12 -1.7329 -2.7505 1.4755 C.2 1 noname 0.1490 20 C13 -1.4555 0.8273 -0.9953 C.2 1 noname -0.0549 21 C14 -0.7018 -4.7272 2.2110 C.3 1 noname 0.0605 22 C15 -0.4913 1.5686 -0.2812 C.2 1 noname -0.0572 23 C16 -2.2256 1.4368 -2.0024 C.2 1 noname -0.0572 24 C17 -0.5838 -6.1912 2.5392 C.3 1 noname -0.0036 25 C18 -0.2937 2.9256 -0.5928 C.2 1 noname -0.0605 26 C19 -2.0205 2.7924 -2.3048 C.2 1 noname -0.0605 27 C20 0.8178 -6.4615 2.9980 C.2 1 noname -0.0540 28 C21 -1.0536 3.5316 -1.6060 C.2 1 noname -0.0616 29 C22 1.0614 -7.8034 3.3551 C.2 1 noname -0.0566 30 C23 1.8928 -5.5185 3.1022 C.2 1 noname -0.0566 31 C24 2.3443 -8.1878 3.8032 C.2 1 noname -0.0604 32 C25 3.1671 -5.9051 3.5483 C.2 1 noname -0.0604 33 C26 3.3813 -7.2408 3.8957 C.2 1 noname -0.0616 34 H1 -8.2224 -1.7563 4.3196 H 1 noname 0.0580 35 H2 -6.8272 -2.2726 6.6005 H 1 noname 0.0288 36 H3 -6.5130 -3.2563 5.1733 H 1 noname 0.0288 37 H4 -4.7584 -1.1488 6.4209 H 1 noname 0.0280 38 H5 -4.3185 -2.4991 5.3353 H 1 noname 0.0280 39 H6 -5.0628 0.3629 4.6431 H 1 noname 0.0436 40 H7 -4.1005 -0.8052 3.7101 H 1 noname 0.0436 41 H8 -5.2649 -0.6455 1.1167 H 1 noname 0.0559 42 H9 -3.1026 -2.7649 -0.0819 H 1 noname 0.0574 43 H10 -3.7533 -2.0515 2.5946 H 1 noname 0.1237 44 H11 -3.6091 -0.2140 0.1683 H 1 noname 0.0291 45 H12 -2.3116 -0.1163 1.3157 H 1 noname 0.0291 46 H13 -6.8573 -1.8747 -0.2819 H 1 noname 0.0251 47 H14 -6.0692 -3.4194 0.1195 H 1 noname 0.0251 48 H15 -5.1868 -2.1857 -0.8120 H 1 noname 0.0251 49 H16 -2.0962 -1.0663 -1.5903 H 1 noname 0.0316 50 H17 -0.7527 -1.0475 -0.3670 H 1 noname 0.0316 51 H18 -8.3795 1.8189 5.0920 H 1 noname 0.2213 52 H19 -0.2753 -4.1375 3.0224 H 1 noname 0.0576 53 H20 0.0545 -4.5637 1.4433 H 1 noname 0.0576 54 H21 0.0699 1.1445 0.4614 H 1 noname 0.0625 55 H22 -2.9386 0.9179 -2.5208 H 1 noname 0.0625 56 H23 -1.2822 -6.4420 3.3376 H 1 noname 0.0339 57 H24 -0.8718 -6.8436 1.7148 H 1 noname 0.0339 58 H25 0.4043 3.4637 -0.0837 H 1 noname 0.0622 59 H26 -2.5766 3.2295 -3.0351 H 1 noname 0.0622 60 H27 -0.9024 4.5125 -1.8375 H 1 noname 0.0622 61 H28 0.3249 -8.5188 3.2986 H 1 noname 0.0625 62 H29 1.8210 -4.5210 2.8677 H 1 noname 0.0625 63 H30 2.5119 -9.1599 4.0594 H 1 noname 0.0622 64 H31 3.9040 -5.1954 3.6062 H 1 noname 0.0622 65 H32 4.3107 -7.5193 4.2203 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 14 1 3 2 51 1 4 3 14 2 5 4 19 1 6 4 21 1 7 5 19 2 8 6 8 1 9 6 11 1 10 6 12 1 11 13 7 1 12 15 7 1 13 7 43 1 14 8 9 1 15 8 14 1 16 8 34 1 17 9 10 1 18 9 35 1 19 9 36 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 13 1 26 13 16 1 27 13 41 1 28 15 17 1 29 15 19 1 30 15 42 1 31 16 46 1 32 16 47 1 33 16 48 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 20 1 38 18 49 1 39 18 50 1 40 20 22 2 41 20 23 1 42 21 24 1 43 21 52 1 44 21 53 1 45 22 25 1 46 22 54 1 47 23 26 2 48 23 55 1 49 24 27 1 50 24 56 1 51 24 57 1 52 25 28 2 53 25 58 1 54 26 28 1 55 26 59 1 56 27 29 2 57 27 30 1 58 28 60 1 59 29 31 1 60 29 61 1 61 30 32 2 62 30 62 1 63 31 33 2 64 31 63 1 65 32 33 1 66 32 64 1 67 33 65 1 @SUBSTRUCTURE 1 noname 1