@MOLECULE FDBD00632 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8857 -1.1895 -1.8069 O.3 1 UNK -0.3804 2 O1 -1.8897 1.2387 1.8819 O.3 1 UNK -0.3915 3 O2 2.5440 -2.2112 1.0160 O.2 1 UNK -0.2907 4 O3 4.1585 -0.1967 0.2715 O.3 1 UNK -0.4531 5 O4 -8.0617 2.1518 -1.4135 O.2 1 UNK -0.2927 6 O5 4.6934 1.6785 -0.9597 O.2 1 UNK -0.2448 7 N 7.3405 1.3206 -0.1442 N.4 1 UNK 0.2428 8 C -0.3902 -0.9559 0.2819 C.3 1 UNK 0.0092 9 C1 -1.5975 -1.6965 -0.3332 C.3 1 UNK -0.0292 10 C2 -2.9492 -1.2626 0.2536 C.3 1 UNK -0.0314 11 C3 -3.1429 0.2671 -0.0042 C.3 1 UNK -0.0028 12 C4 0.7623 -1.6741 -0.4731 C.3 1 UNK 0.1326 13 C5 -0.5651 0.5460 -0.0224 C.3 1 UNK -0.0179 14 C6 -4.5584 0.7974 0.4677 C.3 1 UNK -0.0049 15 C7 -1.9172 1.1104 0.4674 C.3 1 UNK 0.0597 16 C8 -1.1934 -3.1659 -0.2462 C.3 1 UNK -0.0463 17 C9 0.3274 -3.1574 -0.5075 C.3 1 UNK -0.0161 18 C10 -4.0926 -2.0617 -0.3912 C.3 1 UNK -0.0459 19 C11 -0.2384 -1.1939 1.8099 C.3 1 UNK -0.0562 20 C12 -5.6533 -0.1181 -0.0966 C.2 1 UNK -0.0600 21 C13 -5.4549 -1.6006 0.1041 C.3 1 UNK -0.0305 22 C14 -4.7387 2.2429 -0.0810 C.3 1 UNK -0.0366 23 C15 -4.7302 0.8190 2.0035 C.3 1 UNK -0.0555 24 C16 2.1140 -1.4607 0.1412 C.2 1 UNK 0.2022 25 C17 -6.1788 2.7295 -0.0513 C.3 1 UNK 0.0107 26 C18 -6.7640 0.3244 -0.7094 C.2 1 UNK -0.0194 27 C19 -7.0668 1.7712 -0.8003 C.2 1 UNK 0.1561 28 C20 2.9061 -0.2786 -0.3754 C.3 1 UNK 0.1532 29 C21 4.9755 0.8414 -0.1131 C.2 1 UNK 0.3533 30 C22 6.2620 0.7809 0.6721 C.3 1 UNK 0.0672 31 C23 7.8127 0.3206 -1.1043 C.3 1 UNK -0.0343 32 C24 8.4485 1.7762 0.6983 C.3 1 UNK -0.0343 33 C25 8.9387 0.8721 -1.9624 C.3 1 UNK -0.0245 34 C26 9.0136 0.6349 1.5267 C.3 1 UNK -0.0245 35 H 0.0399 -1.2969 -2.2695 H 1 UNK 0.2108 36 H1 -2.7381 1.5930 2.1910 H 1 UNK 0.2098 37 H2 6.9759 2.1205 -0.6616 H 1 UNK 0.2039 38 H3 -1.8008 -1.4518 -1.3548 H 1 UNK 0.0310 39 H4 -2.9623 -1.4543 1.3062 H 1 UNK 0.0307 40 H5 -3.1642 0.4102 -1.0644 H 1 UNK 0.0337 41 H6 -0.4999 0.6888 -1.0808 H 1 UNK 0.0297 42 H7 0.2075 1.0695 0.5010 H 1 UNK 0.0297 43 H8 -2.0464 2.0747 0.0221 H 1 UNK 0.0596 44 H9 -1.7026 -3.7440 -0.9888 H 1 UNK 0.0269 45 H10 -1.4444 -3.6044 0.6970 H 1 UNK 0.0269 46 H11 0.8375 -3.7113 0.2527 H 1 UNK 0.0297 47 H12 0.5643 -3.6117 -1.4469 H 1 UNK 0.0297 48 H13 -3.9694 -3.0972 -0.1514 H 1 UNK 0.0271 49 H14 -4.0529 -1.9039 -1.4488 H 1 UNK 0.0271 50 H15 -0.1186 -2.2405 1.9977 H 1 UNK 0.0236 51 H16 -1.1124 -0.8387 2.3148 H 1 UNK 0.0236 52 H17 0.6203 -0.6664 2.1695 H 1 UNK 0.0236 53 H18 -5.5371 -1.8227 1.1476 H 1 UNK 0.0310 54 H19 -6.2048 -2.1153 -0.4596 H 1 UNK 0.0310 55 H20 -4.3947 2.2657 -1.0939 H 1 UNK 0.0278 56 H21 -4.1745 2.8927 0.5549 H 1 UNK 0.0278 57 H22 -4.6079 -0.1712 2.3900 H 1 UNK 0.0238 58 H23 -5.7077 1.1791 2.2480 H 1 UNK 0.0238 59 H24 -3.9940 1.4641 2.4357 H 1 UNK 0.0238 60 H25 -6.2352 3.6950 -0.5090 H 1 UNK 0.0345 61 H26 -6.5069 2.7877 0.9655 H 1 UNK 0.0345 62 H27 -7.4186 -0.3568 -1.1247 H 1 UNK 0.0652 63 H28 3.0611 -0.3925 -1.4280 H 1 UNK 0.0779 64 H29 2.3565 0.6176 -0.1762 H 1 UNK 0.0779 65 H30 6.1643 1.3603 1.5663 H 1 UNK 0.0932 66 H31 6.4790 -0.2337 0.9335 H 1 UNK 0.0932 67 H32 6.9995 0.0336 -1.7377 H 1 UNK 0.0812 68 H33 8.1831 -0.5232 -0.5604 H 1 UNK 0.0812 69 H34 8.0949 2.5429 1.3556 H 1 UNK 0.0812 70 H35 9.2244 2.1514 0.0642 H 1 UNK 0.0812 71 H36 8.5852 1.7180 -2.5142 H 1 UNK 0.0281 72 H37 9.2717 0.1163 -2.6427 H 1 UNK 0.0281 73 H38 9.7522 1.1704 -1.3347 H 1 UNK 0.0281 74 H39 8.2496 0.2471 2.1677 H 1 UNK 0.0281 75 H40 9.8285 0.9941 2.1198 H 1 UNK 0.0281 76 H41 9.3606 -0.1404 0.8760 H 1 UNK 0.0281 @BOND 1 1 12 1 2 2 15 1 3 3 24 2 4 4 28 1 5 4 29 1 6 5 27 2 7 6 29 2 8 7 30 1 9 7 31 1 10 7 32 1 11 8 9 1 12 8 12 1 13 8 13 1 14 8 19 1 15 9 10 1 16 9 16 1 17 10 11 1 18 10 18 1 19 11 14 1 20 11 15 1 21 12 17 1 22 12 24 1 23 13 15 1 24 14 20 1 25 14 22 1 26 14 23 1 27 16 17 1 28 18 21 1 29 20 21 1 30 20 26 2 31 22 25 1 32 24 28 1 33 25 27 1 34 26 27 1 35 29 30 1 36 31 33 1 37 32 34 1 38 1 35 1 39 2 36 1 40 7 37 1 41 9 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 19 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 28 63 1 67 28 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 33 73 1 77 34 74 1 78 34 75 1 79 34 76 1