@MOLECULE FDBD02017 99 103 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0087 1.4260 -0.0337 C.3 1 UNK -0.0592 2 C1 -0.0078 -0.1037 -0.0089 C.3 1 UNK -0.0282 3 C2 0.7164 -0.6014 1.2436 C.3 1 UNK -0.0592 4 C3 -1.4340 -0.5905 0.0087 C.2 1 UNK -0.0800 5 C4 -1.9090 -1.2635 -1.0099 C.2 1 UNK -0.0472 6 C5 -1.0765 -1.4341 -2.2545 C.3 1 UNK -0.0413 7 C6 -3.2879 -1.8670 -0.9372 C.3 1 UNK 0.0905 8 C7 -3.1802 -3.3911 -0.9863 C.3 1 UNK 0.0281 9 C8 -2.5683 -3.9031 0.3192 C.3 1 UNK -0.0545 10 C9 -4.5587 -3.9769 -1.1631 C.2 1 UNK 0.0682 11 N -4.9058 -5.0153 -0.5009 N.2 1 UNK -0.0938 12 O -6.2009 -5.5624 -0.6696 O.2 1 UNK -0.3971 13 C10 -6.4521 -6.7191 0.1310 C.3 1 UNK 0.1072 14 C11 -5.5254 -3.3329 -2.1232 C.3 1 UNK 0.0436 15 C12 -5.4379 -1.8091 -1.9984 C.3 1 UNK 0.1796 16 C13 -6.1955 -1.1793 -3.1712 C.3 1 UNK 0.0390 17 C14 -6.2466 0.3390 -3.0141 C.3 1 UNK 0.1103 18 C15 -6.8436 0.6982 -1.6527 C.3 1 UNK 0.0113 19 C16 -6.0419 0.0162 -0.5448 C.3 1 UNK 0.0687 20 C17 -6.7118 0.2966 0.8026 C.3 1 UNK -0.0079 21 C18 -6.3447 1.6641 1.3120 C.2 1 UNK -0.0826 22 C19 -7.2853 2.5389 1.5759 C.2 1 UNK -0.0759 23 C20 -8.7304 2.1717 1.3424 C.3 1 UNK -0.0438 24 C21 -6.9376 3.8970 2.1284 C.3 1 UNK -0.0260 25 C22 -7.5490 4.9867 1.2391 C.3 1 UNK -0.0218 26 C23 -6.9156 6.3392 1.5713 C.3 1 UNK -0.0587 27 C24 -7.2713 4.6347 -0.1964 C.2 1 UNK -0.0809 28 C25 -8.0150 5.0918 -1.1983 C.2 1 UNK -0.0653 29 C26 -7.6560 4.6434 -2.5503 C.2 1 UNK -0.0578 30 C27 -8.4039 4.8862 -3.6153 C.2 1 UNK -0.0094 31 C28 -9.6801 5.6686 -3.7515 C.3 1 UNK 0.0724 32 O1 -10.0034 5.7961 -5.1332 O.3 1 UNK -0.3661 33 C29 -9.0964 5.0403 -5.9380 C.3 1 UNK 0.1222 34 C30 -9.8637 4.0118 -6.7656 C.3 1 UNK 0.1052 35 C31 -8.9286 2.9551 -7.3048 C.2 1 UNK -0.0450 36 C32 -8.1202 2.3662 -6.4355 C.2 1 UNK -0.0658 37 C33 -8.2502 2.8527 -5.0108 C.3 1 UNK 0.1099 38 C34 -7.2148 2.2220 -4.1253 C.2 1 UNK 0.3175 39 O2 -6.4776 2.9212 -3.4715 O.2 1 UNK -0.2501 40 O3 -7.1033 0.8884 -4.0553 O.3 1 UNK -0.4606 41 C35 -8.0876 4.3721 -5.0103 C.3 1 UNK 0.1344 42 O4 -6.7588 4.7299 -5.3716 O.3 1 UNK -0.3804 43 C36 -8.9160 2.5866 -8.7660 C.3 1 UNK -0.0413 44 O5 -10.8511 3.3871 -5.9429 O.3 1 UNK -0.3848 45 O6 -6.0239 -1.3972 -0.7670 O.3 1 UNK -0.3444 46 O7 -4.0677 -1.4083 -2.0436 O.3 1 UNK -0.3400 47 H 1.0213 1.7716 -0.0462 H 1 UNK 0.0235 48 H1 -0.4858 1.8022 0.8374 H 1 UNK 0.0235 49 H2 -0.4978 1.7740 -0.9096 H 1 UNK 0.0235 50 H3 0.4868 -0.4798 -0.8800 H 1 UNK 0.0338 51 H4 0.2218 -0.2253 2.1147 H 1 UNK 0.0235 52 H5 1.7290 -0.2558 1.2312 H 1 UNK 0.0235 53 H6 0.7049 -1.6712 1.2609 H 1 UNK 0.0235 54 H7 -2.0364 -0.3937 0.8232 H 1 UNK 0.0575 55 H8 -0.1353 -0.9420 -2.1243 H 1 UNK 0.0275 56 H9 -1.5907 -1.0052 -3.0891 H 1 UNK 0.0275 57 H10 -0.9124 -2.4761 -2.4338 H 1 UNK 0.0275 58 H11 -3.7587 -1.5721 -0.0227 H 1 UNK 0.0650 59 H12 -2.5569 -3.6832 -1.8055 H 1 UNK 0.0388 60 H13 -3.1885 -3.6132 1.1416 H 1 UNK 0.0237 61 H14 -1.5917 -3.4840 0.4439 H 1 UNK 0.0237 62 H15 -2.4968 -4.9702 0.2852 H 1 UNK 0.0237 63 H16 -7.4458 -7.0709 -0.0524 H 1 UNK 0.0687 64 H17 -6.3485 -6.4662 1.1655 H 1 UNK 0.0687 65 H18 -5.7500 -7.4864 -0.1206 H 1 UNK 0.0687 66 H19 -6.5206 -3.6521 -1.8937 H 1 UNK 0.0378 67 H20 -5.2773 -3.6216 -3.1232 H 1 UNK 0.0378 68 H21 -7.1931 -1.5656 -3.1954 H 1 UNK 0.0353 69 H22 -5.6880 -1.4184 -4.0824 H 1 UNK 0.0353 70 H23 -5.2570 0.7388 -3.0897 H 1 UNK 0.0736 71 H24 -7.8604 0.3676 -1.6115 H 1 UNK 0.0326 72 H25 -6.8058 1.7589 -1.5170 H 1 UNK 0.0326 73 H26 -5.0408 0.3939 -0.5448 H 1 UNK 0.0601 74 H27 -6.3929 -0.4384 1.5118 H 1 UNK 0.0332 75 H28 -7.7729 0.2547 0.6715 H 1 UNK 0.0332 76 H29 -5.3533 1.9134 1.4536 H 1 UNK 0.0572 77 H30 -8.7870 1.1777 0.9504 H 1 UNK 0.0274 78 H31 -9.1638 2.8560 0.6433 H 1 UNK 0.0274 79 H32 -9.2650 2.2210 2.2680 H 1 UNK 0.0274 80 H33 -5.8739 4.0107 2.1504 H 1 UNK 0.0315 81 H34 -7.3283 3.9875 3.1204 H 1 UNK 0.0315 82 H35 -8.6040 5.0508 1.4058 H 1 UNK 0.0343 83 H36 -5.8593 6.2880 1.4085 H 1 UNK 0.0235 84 H37 -7.1072 6.5807 2.5959 H 1 UNK 0.0235 85 H38 -7.3373 7.0948 0.9419 H 1 UNK 0.0235 86 H39 -6.4741 4.0156 -0.4112 H 1 UNK 0.0575 87 H40 -8.8077 5.7319 -1.0342 H 1 UNK 0.0615 88 H41 -6.7791 4.1140 -2.6759 H 1 UNK 0.0619 89 H42 -9.5522 6.6404 -3.3223 H 1 UNK 0.0608 90 H43 -10.4712 5.1596 -3.2416 H 1 UNK 0.0608 91 H44 -8.5776 5.6760 -6.6248 H 1 UNK 0.0658 92 H45 -10.3294 4.5127 -7.5884 H 1 UNK 0.0667 93 H46 -7.4515 1.6300 -6.7110 H 1 UNK 0.0581 94 H47 -9.2104 2.5781 -4.6269 H 1 UNK 0.0489 95 H48 -6.6714 5.6959 -5.3668 H 1 UNK 0.2108 96 H49 -9.6399 3.1762 -9.2888 H 1 UNK 0.0275 97 H50 -9.1554 1.5494 -8.8743 H 1 UNK 0.0275 98 H51 -7.9438 2.7726 -9.1724 H 1 UNK 0.0275 99 H52 -10.4166 2.9371 -5.2016 H 1 UNK 0.2103 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 1 6 5 7 1 7 7 46 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 2 12 10 14 1 13 11 12 1 14 12 13 1 15 14 15 1 16 15 45 1 17 15 16 1 18 15 46 1 19 16 17 1 20 17 40 1 21 17 18 1 22 18 19 1 23 19 20 1 24 19 45 1 25 20 21 1 26 21 22 2 27 22 23 1 28 22 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 27 28 2 33 28 29 1 34 29 30 2 35 30 41 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 41 1 40 33 34 1 41 34 35 1 42 34 44 1 43 35 36 2 44 35 43 1 45 36 37 1 46 37 38 1 47 37 41 1 48 38 39 2 49 38 40 1 50 41 42 1 51 1 47 1 52 1 48 1 53 1 49 1 54 2 50 1 55 3 51 1 56 3 52 1 57 3 53 1 58 4 54 1 59 6 55 1 60 6 56 1 61 6 57 1 62 7 58 1 63 8 59 1 64 9 60 1 65 9 61 1 66 9 62 1 67 13 63 1 68 13 64 1 69 13 65 1 70 14 66 1 71 14 67 1 72 16 68 1 73 16 69 1 74 17 70 1 75 18 71 1 76 18 72 1 77 19 73 1 78 20 74 1 79 20 75 1 80 21 76 1 81 23 77 1 82 23 78 1 83 23 79 1 84 24 80 1 85 24 81 1 86 25 82 1 87 26 83 1 88 26 84 1 89 26 85 1 90 27 86 1 91 28 87 1 92 29 88 1 93 31 89 1 94 31 90 1 95 33 91 1 96 34 92 1 97 36 93 1 98 37 94 1 99 42 95 1 100 43 96 1 101 43 97 1 102 43 98 1 103 44 99 1