@MOLECULE 91810504 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.1648 5.3714 1.7973 O.3 1 noname -0.1971 2 O2 1.7213 6.9545 0.1628 O.2 1 noname -0.2884 3 O3 4.9280 -3.3473 1.3399 O.3 1 noname -0.3848 4 O4 3.5914 -4.1894 -1.4280 O.2 1 noname -0.2911 5 O5 5.1100 6.2906 2.5678 O.2 1 noname -0.2543 6 C1 1.5682 3.8033 0.6509 C.3 1 noname 0.0078 7 C2 1.8415 2.6278 1.6734 C.3 1 noname -0.0260 8 C3 1.7623 1.2148 0.9950 C.3 1 noname -0.0156 9 C4 3.0240 1.0365 0.0679 C.3 1 noname -0.0252 10 C5 1.7575 5.0659 1.6125 C.3 1 noname 0.1411 11 C6 2.5770 3.6188 -0.5540 C.3 1 noname -0.0440 12 C7 1.0048 3.0086 2.9135 C.3 1 noname -0.0460 13 C8 3.3394 -0.5005 -0.3133 C.3 1 noname -0.0008 14 C9 2.7901 2.1440 -1.0583 C.3 1 noname -0.0484 15 C10 1.2483 4.5227 2.9969 C.3 1 noname -0.0152 16 C11 0.1197 3.8185 0.0046 C.3 1 noname -0.0561 17 C12 1.4427 0.1108 1.8451 C.2 1 noname -0.0670 18 C13 2.2896 -1.4599 0.2352 C.2 1 noname -0.0224 19 C14 4.6727 -1.1300 0.3082 C.3 1 noname -0.0097 20 C15 1.2039 6.3963 1.1548 C.2 1 noname 0.1543 21 C16 1.5178 -1.1493 1.3959 C.2 1 noname -0.0517 22 C17 3.7640 -0.4807 -1.8637 C.3 1 noname -0.0551 23 C18 4.7771 -2.7010 0.0700 C.3 1 noname 0.1172 24 C19 2.3587 -2.7552 -0.1785 C.2 1 noname 0.0396 25 C20 3.5678 -3.2541 -0.5954 C.2 1 noname 0.1089 26 C21 0.1539 7.1982 1.7897 C.3 1 noname -0.0026 27 C22 0.8823 -2.1601 2.2450 C.3 1 noname -0.0398 28 C23 3.8580 6.2903 2.5867 C.2 1 noname 0.1425 29 C24 3.2610 7.3039 3.4599 C.3 1 noname 0.0221 30 H1 2.8671 2.7017 2.0699 H 1 noname 0.0315 31 H2 0.8622 1.2180 0.3800 H 1 noname 0.0352 32 H3 3.9102 1.3973 0.6042 H 1 noname 0.0318 33 H4 2.2539 4.2318 -1.4044 H 1 noname 0.0273 34 H5 3.5495 4.0098 -0.2775 H 1 noname 0.0273 35 H6 -0.0655 2.8078 2.7607 H 1 noname 0.0271 36 H7 1.3307 2.5443 3.8517 H 1 noname 0.0271 37 H8 1.9252 1.8577 -1.6704 H 1 noname 0.0270 38 H9 3.6563 2.2102 -1.7173 H 1 noname 0.0270 39 H10 0.2934 4.9370 3.2979 H 1 noname 0.0301 40 H11 1.9528 4.7351 3.7997 H 1 noname 0.0301 41 H12 0.0279 4.6405 -0.7071 H 1 noname 0.0237 42 H13 -0.6718 3.9525 0.7416 H 1 noname 0.0237 43 H14 -0.1050 2.9223 -0.5690 H 1 noname 0.0237 44 H15 1.0486 0.3855 2.7248 H 1 noname 0.0581 45 H16 4.6849 -0.9035 1.3752 H 1 noname 0.0307 46 H17 5.5942 -0.6865 -0.0864 H 1 noname 0.0307 47 H18 4.0522 -1.4413 -2.2737 H 1 noname 0.0239 48 H19 3.0013 -0.0905 -2.5284 H 1 noname 0.0239 49 H20 4.6618 0.1451 -2.0234 H 1 noname 0.0239 50 H21 5.6555 -2.9691 -0.5326 H 1 noname 0.0687 51 H22 1.6521 -3.4332 -0.0364 H 1 noname 0.0664 52 H23 0.0082 6.9600 2.8605 H 1 noname 0.0311 53 H24 -0.7852 7.0562 1.2549 H 1 noname 0.0311 54 H25 0.3927 8.2519 1.6457 H 1 noname 0.0311 55 H26 0.0975 -2.6658 1.6825 H 1 noname 0.0279 56 H27 0.4485 -1.6781 3.1211 H 1 noname 0.0279 57 H28 1.6282 -2.8885 2.5631 H 1 noname 0.0279 58 H29 5.7422 -3.0216 1.7775 H 1 noname 0.2110 59 H30 3.5833 7.1339 4.4871 H 1 noname 0.0336 60 H31 2.1745 7.2370 3.4042 H 1 noname 0.0336 61 H32 3.5810 8.2948 3.1379 H 1 noname 0.0336 @BOND 1 10 1 1 2 1 28 1 3 2 20 2 4 23 3 1 5 3 58 1 6 4 25 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 14 1 24 11 33 1 25 11 34 1 26 12 15 1 27 12 35 1 28 12 36 1 29 13 18 1 30 13 19 1 31 13 22 1 32 14 37 1 33 14 38 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 26 1 47 21 27 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 25 1 52 23 50 1 53 24 25 1 54 24 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 29 1 62 29 59 1 63 29 60 1 64 29 61 1 @SUBSTRUCTURE 1 noname 1