@MOLECULE FDBD02013 118 124 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.8606 7.0355 0.4639 C.3 1 UNK -0.0563 2 C1 11.3765 6.7722 0.1683 C.3 1 UNK 0.0048 3 C2 10.5059 7.8949 0.7269 C.2 1 UNK -0.0784 4 C3 9.5659 8.5895 0.0675 C.2 1 UNK -0.0652 5 C4 8.6669 9.5290 0.6981 C.2 1 UNK -0.0578 6 C5 7.8267 10.3358 0.0237 C.2 1 UNK -0.0091 7 C6 7.7831 10.5198 -1.4683 C.3 1 UNK 0.0728 8 O 7.0041 11.6938 -1.7108 O.3 1 UNK -0.3627 9 C7 6.9900 12.4283 -0.4875 C.3 1 UNK 0.1376 10 C8 5.8763 13.4725 -0.5071 C.2 1 UNK 0.1143 11 N 5.9984 14.6326 -1.1004 N.2 1 UNK -0.0891 12 O1 7.2578 14.7917 -1.6888 O.2 1 UNK -0.4089 13 C9 4.5703 13.1413 0.1411 C.2 1 UNK -0.0264 14 C10 4.4148 11.9710 0.7785 C.2 1 UNK -0.0625 15 C11 5.4884 10.9332 1.0029 C.3 1 UNK 0.1105 16 C12 4.9912 9.5369 0.5999 C.2 1 UNK 0.3175 17 O2 4.6056 8.7372 1.4413 O.2 1 UNK -0.2501 18 O3 4.8966 9.3117 -0.7454 O.3 1 UNK -0.4606 19 C13 4.2649 8.0524 -1.1102 C.3 1 UNK 0.1103 20 C14 5.2037 6.8560 -0.9409 C.3 1 UNK 0.0113 21 C15 6.2976 6.8664 -2.0053 C.3 1 UNK 0.0687 22 C16 7.1949 5.6083 -1.9124 C.3 1 UNK -0.0078 23 C17 8.6512 5.9804 -2.0933 C.2 1 UNK -0.0801 24 C18 9.6742 5.5742 -1.3089 C.2 1 UNK -0.0475 25 C19 9.4906 4.4482 -0.3163 C.3 1 UNK -0.0413 26 C20 11.0735 6.2492 -1.2986 C.3 1 UNK 0.0884 27 O4 11.1246 7.2450 -2.3418 O.3 1 UNK -0.3432 28 C21 12.3490 7.9531 -2.4691 C.3 1 UNK 0.1628 29 C22 12.2750 8.9545 -3.6138 C.3 1 UNK 0.0272 30 C23 13.5562 9.7991 -3.6299 C.3 1 UNK 0.0911 31 C24 14.8106 8.8940 -3.6568 C.3 1 UNK 0.1073 32 C25 14.6961 7.7505 -2.6314 C.3 1 UNK 0.0871 33 C26 15.7971 6.7133 -2.8388 C.3 1 UNK -0.0361 34 O5 13.4420 7.0727 -2.7108 O.3 1 UNK -0.3456 35 O6 15.9780 9.6700 -3.3421 O.3 1 UNK -0.3867 36 O7 13.4650 10.6747 -4.7684 O.3 1 UNK -0.3770 37 C27 14.5516 11.5853 -4.8916 C.3 1 UNK 0.0369 38 O8 5.7382 6.8857 -3.3169 O.3 1 UNK -0.3448 39 C28 4.8448 7.9653 -3.6145 C.3 1 UNK 0.1741 40 C29 4.2193 7.5601 -4.9569 C.3 1 UNK 0.0019 41 C30 5.1732 7.7170 -6.1345 C.3 1 UNK -0.0432 42 C31 6.1024 8.9309 -6.0269 C.3 1 UNK -0.0170 43 C32 7.5591 8.4708 -5.8744 C.3 1 UNK -0.0601 44 C33 5.7261 9.8940 -4.8808 C.3 1 UNK 0.0673 45 C34 4.5687 10.8947 -5.2133 C.3 1 UNK -0.0143 46 C35 4.9855 11.8534 -6.3566 C.3 1 UNK -0.0479 47 C36 3.9504 12.9355 -6.6604 C.3 1 UNK -0.0527 48 C37 3.5450 13.7091 -5.4144 C.3 1 UNK -0.0530 49 C38 3.0718 12.7593 -4.3227 C.3 1 UNK -0.0527 50 C39 4.1526 11.7313 -3.9819 C.3 1 UNK -0.0479 51 O9 5.5299 9.2091 -3.6435 O.3 1 UNK -0.3447 52 C40 3.7389 8.0707 -2.5499 C.3 1 UNK 0.0387 53 C41 6.9180 11.3793 0.6250 C.3 1 UNK 0.1373 54 O10 7.5413 11.9093 1.8154 O.3 1 UNK -0.3801 55 C42 3.4895 14.1778 0.0567 C.3 1 UNK -0.0381 56 H 12.9676 7.3831 1.4702 H 1 UNK 0.0236 57 H1 13.2326 7.7776 -0.2112 H 1 UNK 0.0236 58 H2 13.4155 6.1292 0.3387 H 1 UNK 0.0236 59 H3 11.0692 5.9068 0.7174 H 1 UNK 0.0369 60 H4 10.6562 8.1463 1.7165 H 1 UNK 0.0576 61 H5 9.4799 8.4441 -0.9506 H 1 UNK 0.0615 62 H6 8.6693 9.5847 1.7286 H 1 UNK 0.0619 63 H7 7.3260 9.6708 -1.9321 H 1 UNK 0.0608 64 H8 8.7680 10.6187 -1.8746 H 1 UNK 0.0608 65 H9 7.8671 13.0188 -0.3235 H 1 UNK 0.0696 66 H10 7.4653 15.5837 -2.1445 H 1 UNK 0.3278 67 H11 3.4750 11.7608 1.1495 H 1 UNK 0.0584 68 H12 5.6632 10.8258 2.0530 H 1 UNK 0.0490 69 H13 3.4421 7.9410 -0.4352 H 1 UNK 0.0736 70 H14 4.6382 5.9519 -1.0287 H 1 UNK 0.0326 71 H15 5.6643 6.9169 0.0230 H 1 UNK 0.0326 72 H16 6.8768 7.7483 -1.8276 H 1 UNK 0.0601 73 H17 6.9108 4.9161 -2.6773 H 1 UNK 0.0332 74 H18 7.0688 5.1641 -0.9471 H 1 UNK 0.0332 75 H19 8.8834 6.5991 -2.8859 H 1 UNK 0.0573 76 H20 8.4998 4.0538 -0.4036 H 1 UNK 0.0275 77 H21 9.6405 4.8195 0.6760 H 1 UNK 0.0275 78 H22 10.2016 3.6747 -0.5189 H 1 UNK 0.0275 79 H23 11.8630 5.5640 -1.5270 H 1 UNK 0.0650 80 H24 12.5086 8.4644 -1.5428 H 1 UNK 0.0911 81 H25 11.4274 9.5929 -3.4764 H 1 UNK 0.0340 82 H26 12.1775 8.4320 -4.5424 H 1 UNK 0.0340 83 H27 13.6536 10.3863 -2.7407 H 1 UNK 0.0624 84 H28 14.8896 8.4773 -4.6391 H 1 UNK 0.0645 85 H29 14.7890 8.2119 -1.6705 H 1 UNK 0.0621 86 H30 15.6868 6.2642 -3.8037 H 1 UNK 0.0255 87 H31 15.7232 5.9588 -2.0837 H 1 UNK 0.0255 88 H32 16.7529 7.1900 -2.7744 H 1 UNK 0.0255 89 H33 15.8896 10.0397 -2.4497 H 1 UNK 0.2100 90 H34 14.4082 12.1966 -5.7580 H 1 UNK 0.0524 91 H35 15.4661 11.0383 -4.9884 H 1 UNK 0.0524 92 H36 14.5975 12.2057 -4.0210 H 1 UNK 0.0524 93 H37 3.3602 8.1737 -5.1309 H 1 UNK 0.0317 94 H38 3.9650 6.5230 -4.8893 H 1 UNK 0.0317 95 H39 4.5919 7.8164 -7.0273 H 1 UNK 0.0270 96 H40 5.7983 6.8487 -6.1442 H 1 UNK 0.0270 97 H41 5.9860 9.4824 -6.9364 H 1 UNK 0.0323 98 H42 7.6658 7.9206 -4.9629 H 1 UNK 0.0233 99 H43 8.2026 9.3254 -5.8526 H 1 UNK 0.0233 100 H44 7.8241 7.8457 -6.7014 H 1 UNK 0.0233 101 H45 6.5833 10.5232 -4.7613 H 1 UNK 0.0602 102 H46 3.7309 10.3042 -5.5205 H 1 UNK 0.0326 103 H47 5.1391 11.2746 -7.2434 H 1 UNK 0.0269 104 H48 5.8752 12.3537 -6.0357 H 1 UNK 0.0269 105 H49 3.0802 12.4727 -7.0770 H 1 UNK 0.0265 106 H50 4.3905 13.6273 -7.3479 H 1 UNK 0.0265 107 H51 2.7517 14.3832 -5.6619 H 1 UNK 0.0265 108 H52 4.3940 14.2518 -5.0545 H 1 UNK 0.0265 109 H53 2.1957 12.2465 -4.6610 H 1 UNK 0.0265 110 H54 2.8567 13.3309 -3.4441 H 1 UNK 0.0265 111 H55 3.7760 11.0719 -3.2281 H 1 UNK 0.0269 112 H56 5.0154 12.2623 -3.6376 H 1 UNK 0.0269 113 H57 3.0696 7.2454 -2.6754 H 1 UNK 0.0353 114 H58 3.2555 9.0143 -2.6939 H 1 UNK 0.0353 115 H59 7.4987 11.2485 2.5243 H 1 UNK 0.2108 116 H60 3.8458 15.0203 -0.4984 H 1 UNK 0.0278 117 H61 3.2170 14.4901 1.0432 H 1 UNK 0.0278 118 H62 2.6346 13.7625 -0.4348 H 1 UNK 0.0278 @BOND 1 2 3 1 2 3 4 2 3 4 5 1 4 5 6 2 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 2 10 11 12 1 11 10 13 1 12 13 14 2 13 14 15 1 14 15 16 1 15 16 17 2 16 16 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 1 21 22 23 1 22 23 24 2 23 24 25 1 24 24 26 1 25 2 26 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 31 32 1 31 32 33 1 32 32 34 1 33 28 34 1 34 30 36 1 35 36 37 1 36 21 38 1 37 38 39 1 38 39 40 1 39 40 41 1 40 41 42 1 41 42 43 1 42 42 44 1 43 45 46 1 44 46 47 1 45 47 48 1 46 48 49 1 47 49 50 1 48 45 50 1 49 44 51 1 50 39 51 1 51 39 52 1 52 19 52 1 53 15 53 1 54 6 53 1 55 9 53 1 56 53 54 1 57 13 55 1 58 2 1 1 59 26 27 1 60 31 35 1 61 44 45 1 62 1 56 1 63 1 57 1 64 1 58 1 65 2 59 1 66 3 60 1 67 4 61 1 68 5 62 1 69 7 63 1 70 7 64 1 71 9 65 1 72 12 66 1 73 14 67 1 74 15 68 1 75 19 69 1 76 20 70 1 77 20 71 1 78 21 72 1 79 22 73 1 80 22 74 1 81 23 75 1 82 25 76 1 83 25 77 1 84 25 78 1 85 26 79 1 86 28 80 1 87 29 81 1 88 29 82 1 89 30 83 1 90 31 84 1 91 32 85 1 92 33 86 1 93 33 87 1 94 33 88 1 95 35 89 1 96 37 90 1 97 37 91 1 98 37 92 1 99 40 93 1 100 40 94 1 101 41 95 1 102 41 96 1 103 42 97 1 104 43 98 1 105 43 99 1 106 43 100 1 107 44 101 1 108 45 102 1 109 46 103 1 110 46 104 1 111 47 105 1 112 47 106 1 113 48 107 1 114 48 108 1 115 49 109 1 116 49 110 1 117 50 111 1 118 50 112 1 119 52 113 1 120 52 114 1 121 54 115 1 122 55 116 1 123 55 117 1 124 55 118 1