@MOLECULE 72941941 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6507 7.9863 -3.9269 O.3 1 noname -0.2047 2 O2 -2.7176 8.3379 -3.1041 O.2 1 noname -0.2519 3 O3 2.1475 6.0425 -4.0339 O.3 1 noname -0.3954 4 O4 2.4029 9.2532 -1.3806 O.3 1 noname -0.3954 5 O5 0.6101 6.6071 -0.1958 O.3 1 noname -0.3954 6 C1 -0.3566 12.4068 -4.9705 C.3 1 noname -0.0215 7 C2 -0.7013 11.1518 -4.0213 C.3 1 noname -0.0171 8 C3 -1.8339 10.1341 -4.4821 C.3 1 noname 0.0572 9 C4 1.0941 12.9883 -4.5493 C.3 1 noname -0.0105 10 C5 -0.3682 11.9428 -6.4880 C.3 1 noname -0.0469 11 C6 -1.7548 9.8409 -6.0147 C.3 1 noname -0.0381 12 C7 -0.6196 11.6147 -2.5313 C.3 1 noname -0.0300 13 C8 -0.5524 10.4379 -6.8058 C.3 1 noname -0.0517 14 C9 -1.5126 13.4710 -5.0125 C.3 1 noname -0.0587 15 C10 1.5554 12.6164 -3.1661 C.2 1 noname -0.0616 16 C11 1.3906 14.5349 -4.6684 C.3 1 noname -0.0421 17 C12 0.7567 12.0061 -2.2764 C.2 1 noname -0.0699 18 C13 -3.2833 10.5926 -4.2309 C.3 1 noname -0.0499 19 C14 -1.7563 8.7487 -3.7895 C.2 1 noname 0.1434 20 C15 2.8678 14.9070 -4.3239 C.3 1 noname -0.0308 21 C16 2.8234 12.9147 -2.7698 C.2 1 noname -0.0602 22 C17 3.4377 13.9876 -3.3301 C.2 1 noname -0.0640 23 C18 4.7789 14.2502 -2.9092 C.3 1 noname -0.0256 24 C19 -0.2677 7.0973 -2.8880 C.3 1 noname 0.0686 25 C20 5.7550 13.5043 -3.8212 C.3 1 noname -0.0590 26 C21 5.0535 15.7533 -2.9891 C.3 1 noname -0.0590 27 C22 1.1275 7.4723 -2.3843 C.3 1 noname 0.0636 28 C23 1.5401 6.5144 -1.2649 C.3 1 noname 0.0555 29 C24 2.1294 7.3724 -3.5362 C.3 1 noname 0.0555 30 C25 1.1080 8.9051 -1.8481 C.3 1 noname 0.0555 31 H1 0.1893 10.5179 -4.1304 H 1 noname 0.0322 32 H2 1.8304 12.4988 -5.2071 H 1 noname 0.0358 33 H3 -1.1071 12.5238 -7.0400 H 1 noname 0.0272 34 H4 0.5701 12.2644 -6.9398 H 1 noname 0.0272 35 H5 -2.6881 10.1415 -6.4908 H 1 noname 0.0277 36 H6 -1.7488 8.7597 -6.1533 H 1 noname 0.0277 37 H7 -1.2750 12.4725 -2.3808 H 1 noname 0.0313 38 H8 -0.8938 10.8393 -1.8160 H 1 noname 0.0313 39 H9 -0.7217 10.3104 -7.8750 H 1 noname 0.0267 40 H10 0.3459 9.9237 -6.4642 H 1 noname 0.0267 41 H11 -1.2253 14.2938 -5.6672 H 1 noname 0.0236 42 H12 -2.4218 13.0050 -5.3923 H 1 noname 0.0236 43 H13 -1.6922 13.8522 -4.0073 H 1 noname 0.0236 44 H14 0.7151 15.0859 -4.0141 H 1 noname 0.0276 45 H15 1.1439 14.8842 -5.6710 H 1 noname 0.0276 46 H16 1.1322 11.8083 -1.3820 H 1 noname 0.0578 47 H17 -3.9731 9.8251 -4.5820 H 1 noname 0.0241 48 H18 -3.4689 11.5218 -4.7696 H 1 noname 0.0241 49 H19 -3.4332 10.7551 -3.1636 H 1 noname 0.0241 50 H20 2.9055 15.9264 -3.9397 H 1 noname 0.0313 51 H21 3.5137 14.8724 -5.2013 H 1 noname 0.0313 52 H22 3.2857 12.3629 -2.0901 H 1 noname 0.0625 53 H23 4.9103 13.9110 -1.8816 H 1 noname 0.0343 54 H24 -0.9816 7.1685 -2.0673 H 1 noname 0.0581 55 H25 -0.2539 6.0765 -3.2700 H 1 noname 0.0581 56 H26 6.0758 15.9534 -2.6683 H 1 noname 0.0236 57 H27 4.3582 16.2847 -2.3393 H 1 noname 0.0236 58 H28 4.9222 16.0925 -4.0166 H 1 noname 0.0236 59 H29 6.7773 13.7044 -3.5004 H 1 noname 0.0236 60 H30 5.5594 12.4335 -3.7642 H 1 noname 0.0236 61 H31 5.6236 13.8435 -4.8487 H 1 noname 0.0236 62 H32 1.8355 8.0548 -4.3337 H 1 noname 0.0571 63 H33 3.1234 7.6395 -3.1774 H 1 noname 0.0571 64 H34 1.5539 5.4936 -1.6469 H 1 noname 0.0571 65 H35 2.5340 6.7815 -0.9061 H 1 noname 0.0571 66 H36 0.3942 8.9763 -1.0274 H 1 noname 0.0571 67 H37 0.8141 9.5875 -2.6455 H 1 noname 0.0571 68 H38 2.3905 10.1709 -1.0371 H 1 noname 0.2100 69 H39 0.8744 5.9935 0.5212 H 1 noname 0.2100 70 H40 2.7893 5.9785 -4.7717 H 1 noname 0.2100 @BOND 1 1 19 1 2 1 24 1 3 2 19 2 4 3 29 1 5 3 70 1 6 4 30 1 7 4 68 1 8 5 28 1 9 5 69 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 14 1 14 7 8 1 15 7 12 1 16 7 31 1 17 8 11 1 18 8 18 1 19 8 19 1 20 9 15 1 21 9 16 1 22 9 32 1 23 10 13 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 35 1 28 11 36 1 29 12 17 1 30 12 37 1 31 12 38 1 32 13 39 1 33 13 40 1 34 14 41 1 35 14 42 1 36 14 43 1 37 15 17 2 38 15 21 1 39 16 20 1 40 16 44 1 41 16 45 1 42 17 46 1 43 18 47 1 44 18 48 1 45 18 49 1 46 20 22 1 47 20 50 1 48 20 51 1 49 21 22 2 50 21 52 1 51 22 23 1 52 23 25 1 53 23 26 1 54 23 53 1 55 24 27 1 56 24 54 1 57 24 55 1 58 25 59 1 59 25 60 1 60 25 61 1 61 26 56 1 62 26 57 1 63 26 58 1 64 27 28 1 65 27 29 1 66 27 30 1 67 28 64 1 68 28 65 1 69 29 62 1 70 29 63 1 71 30 66 1 72 30 67 1 @SUBSTRUCTURE 1 noname 1