@MOLECULE FDBD00427 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.0796 -10.2230 1.2444 C.ar 1 UNK -0.0155 2 C1 11.8523 -11.3619 0.4690 C.ar 1 UNK 0.0778 3 C2 12.9218 -11.9485 -0.2098 C.ar 1 UNK 0.1445 4 C3 13.3545 -9.6636 1.3687 C.ar 1 UNK 0.0350 5 C4 14.4321 -10.3106 0.7457 C.ar 1 UNK -0.0160 6 C5 14.2110 -11.4189 -0.0817 C.ar 1 UNK 0.0107 7 C6 15.3773 -12.0325 -0.8277 C.2 1 UNK -0.1227 8 C7 15.8741 -9.8470 0.9552 C.3 1 UNK -0.0184 9 C8 16.6689 -9.9017 -0.3621 C.3 1 UNK -0.0088 10 C9 16.6730 -11.3204 -0.8704 C.2 1 UNK -0.0106 11 C10 17.7912 -11.8991 -1.3356 C.2 1 UNK 0.1938 12 C11 18.0802 -9.3465 -0.0987 C.3 1 UNK -0.0340 13 C12 19.0100 -9.6746 -1.2821 C.3 1 UNK 0.0498 14 C13 19.1361 -11.2111 -1.3787 C.3 1 UNK 0.1491 15 C14 19.9904 -11.7486 -0.2557 C.2 1 UNK -0.0829 16 C15 20.7975 -10.8678 0.6212 C.1 1 UNK -0.1213 17 C16 20.9741 -9.5841 0.2755 C.2 1 UNK 0.2382 18 C17 20.3843 -9.0294 -0.9913 C.3 1 UNK 0.0554 19 N 10.5547 -11.9295 0.3577 N.am 1 UNK -0.2781 20 C18 9.4808 -11.4527 1.0225 C.2 1 UNK 0.2624 21 C19 8.1903 -12.1772 0.7790 C.3 1 UNK 0.0450 22 N1 7.4818 -11.5387 -0.3418 N.4 1 UNK 0.2373 23 C20 6.1650 -12.1496 -0.5912 C.3 1 UNK -0.0199 24 O 9.4919 -10.5014 1.7869 O.2 1 UNK -0.2696 25 O1 21.6416 -8.7849 1.0077 O.2 1 UNK -0.2782 26 C21 21.3915 -11.4184 1.8622 C.2 1 UNK -0.0493 27 O2 21.1482 -12.5690 2.1873 O.co2 1 UNK -0.8122 28 N2 22.1933 -10.6563 2.6284 N.pl3 1 UNK -0.3682 29 N3 21.3652 -9.0403 -2.0963 N.4 1 UNK 0.2394 30 C22 20.8365 -8.5610 -3.3823 C.3 1 UNK -0.0426 31 C23 22.1267 -10.2896 -2.2547 C.3 1 UNK -0.0426 32 O3 15.2408 -13.1069 -1.3904 O.co2 1 UNK -0.8283 33 O4 17.7456 -13.0989 -1.7715 O.2 1 UNK -0.2890 34 O5 20.0042 -12.9553 -0.0721 O.co2 1 UNK -0.8242 35 O6 12.6934 -13.0607 -1.0130 O.3 1 UNK -0.5043 36 C24 5.4978 -11.4233 -1.7737 C.3 1 UNK -0.0193 37 C25 5.2647 -12.0088 0.6519 C.3 1 UNK -0.0193 38 C26 6.3245 -13.6405 -0.9480 C.3 1 UNK -0.0193 39 O7 19.7539 -11.5530 -2.6233 O.3 1 UNK -0.3765 40 N4 13.4931 -8.5204 2.0881 N.pl3 1 UNK -0.3357 41 C27 14.6766 -7.6847 1.9944 C.3 1 UNK 0.0004 42 C28 12.4122 -8.0722 2.9489 C.3 1 UNK 0.0004 43 H 11.2868 -9.7835 1.7378 H 1 UNK 0.0656 44 H1 16.3452 -10.4837 1.6746 H 1 UNK 0.0320 45 H2 15.8595 -8.8350 1.3024 H 1 UNK 0.0320 46 H3 16.2227 -9.2985 -1.1250 H 1 UNK 0.0353 47 H4 18.4733 -9.7887 0.7929 H 1 UNK 0.0277 48 H5 18.0219 -8.2842 0.0156 H 1 UNK 0.0277 49 H6 18.6297 -9.2971 -2.2083 H 1 UNK 0.0396 50 H7 20.1653 -7.9892 -0.8690 H 1 UNK 0.0946 51 H8 10.4328 -12.7079 -0.2326 H 1 UNK 0.1551 52 H9 7.5829 -12.1321 1.6587 H 1 UNK 0.0912 53 H10 8.3917 -13.2008 0.5410 H 1 UNK 0.0912 54 H11 8.0504 -11.6296 -1.1837 H 1 UNK 0.2024 55 H12 7.3306 -10.5598 -0.0984 H 1 UNK 0.2024 56 H13 22.3888 -9.7281 2.3650 H 1 UNK 0.1414 57 H14 22.5844 -11.0270 3.4524 H 1 UNK 0.1414 58 H15 22.0447 -8.3477 -1.7817 H 1 UNK 0.2035 59 H16 20.1155 -9.2589 -3.7539 H 1 UNK 0.0778 60 H17 21.6380 -8.4680 -4.0850 H 1 UNK 0.0778 61 H18 20.3713 -7.6075 -3.2436 H 1 UNK 0.0778 62 H19 21.4709 -11.0675 -2.5859 H 1 UNK 0.0778 63 H20 22.5605 -10.5644 -1.3159 H 1 UNK 0.0778 64 H21 22.9024 -10.1453 -2.9774 H 1 UNK 0.0778 65 H22 11.8278 -13.4101 -1.0943 H 1 UNK 0.2922 66 H23 5.3823 -10.3864 -1.5361 H 1 UNK 0.0287 67 H24 4.5371 -11.8554 -1.9615 H 1 UNK 0.0287 68 H25 6.1104 -11.5234 -2.6453 H 1 UNK 0.0287 69 H26 5.1554 -10.9732 0.8977 H 1 UNK 0.0287 70 H27 5.7108 -12.5257 1.4757 H 1 UNK 0.0287 71 H28 4.3029 -12.4297 0.4453 H 1 UNK 0.0287 72 H29 6.9497 -13.7358 -1.8111 H 1 UNK 0.0287 73 H30 5.3633 -14.0624 -1.1556 H 1 UNK 0.0287 74 H31 6.7712 -14.1584 -0.1251 H 1 UNK 0.0287 75 H32 19.2156 -11.2138 -3.3554 H 1 UNK 0.2112 76 H33 15.3818 -8.1383 1.3297 H 1 UNK 0.0428 77 H34 15.1168 -7.5798 2.9640 H 1 UNK 0.0428 78 H35 14.4034 -6.7201 1.6205 H 1 UNK 0.0428 79 H36 11.6134 -8.7834 2.9180 H 1 UNK 0.0428 80 H37 12.0568 -7.1217 2.6096 H 1 UNK 0.0428 81 H38 12.7702 -7.9814 3.9531 H 1 UNK 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 6 ar 5 3 35 1 6 1 4 ar 7 4 40 1 8 4 5 ar 9 5 6 ar 10 6 7 1 11 7 10 2 12 7 32 0 13 5 8 1 14 8 9 1 15 9 10 1 16 10 11 0 17 11 14 1 18 11 33 2 19 9 12 1 20 12 13 1 21 13 14 1 22 14 15 1 23 14 39 1 24 15 16 2 25 15 34 0 26 16 17 0 27 16 26 2 28 17 18 1 29 17 25 2 30 18 13 1 31 18 29 1 32 19 20 am 33 20 21 1 34 20 24 2 35 21 22 1 36 22 23 1 37 23 36 1 38 23 37 1 39 23 38 1 40 26 27 0 41 26 28 1 42 29 30 1 43 29 31 1 44 40 41 1 45 40 42 1 46 1 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 18 50 1 54 19 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 35 65 1 69 36 66 1 70 36 67 1 71 36 68 1 72 37 69 1 73 37 70 1 74 37 71 1 75 38 72 1 76 38 73 1 77 38 74 1 78 39 75 1 79 41 76 1 80 41 77 1 81 41 78 1 82 42 79 1 83 42 80 1 84 42 81 1