@MOLECULE FDBD01662 75 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1236 0.6243 O.2 1 UNK -0.2694 2 O1 -3.3424 -3.4648 1.1539 O.2 1 UNK -0.2698 3 O2 -9.2545 0.8661 -0.0148 O.3 1 UNK -0.4644 4 O3 -8.3714 2.9588 0.3580 O.2 1 UNK -0.2450 5 N 7.4504 0.1488 0.3058 N.4 1 UNK 0.2492 6 N1 9.5104 2.1645 0.5342 N.4 1 UNK 0.2405 7 N2 4.4004 -1.6834 -0.8107 N.am 1 UNK -0.2701 8 N3 -1.1399 -1.9509 0.2615 N.pl3 1 UNK -0.3134 9 N4 -5.3194 -2.1765 1.0443 N.am 1 UNK -0.2809 10 C 7.3363 1.4375 -0.3880 C.3 1 UNK 0.0099 11 C1 8.8617 -0.2194 0.4731 C.3 1 UNK 0.0099 12 C2 8.0992 2.5320 0.3662 C.3 1 UNK 0.0092 13 C3 9.6256 0.8750 1.2263 C.3 1 UNK 0.0092 14 C4 6.7236 -0.8948 -0.4143 C.3 1 UNK 0.0469 15 C5 10.2362 3.2077 1.2560 C.3 1 UNK -0.0427 16 C6 5.2305 -0.7480 -0.1499 C.2 1 UNK 0.2647 17 C7 2.9791 -1.7516 -0.5358 C.ar 1 UNK 0.0362 18 C8 4.9413 -2.7018 -1.7245 C.3 1 UNK 0.0085 19 C9 -3.3807 -1.1571 0.3800 C.2 1 UNK 0.0676 20 C10 -4.4705 -0.1977 0.2363 C.ar 1 UNK 0.0102 21 C11 -2.0762 -0.9895 0.1077 C.2 1 UNK 0.0514 22 C12 -5.6244 -0.8680 0.6531 C.ar 1 UNK 0.0424 23 C13 2.0945 -2.1612 -1.5334 C.ar 1 UNK -0.0385 24 C14 2.4959 -1.4078 0.7269 C.ar 1 UNK -0.0385 25 C15 0.2434 -1.8838 -0.0059 C.ar 1 UNK 0.0315 26 C16 -3.9527 -2.4408 0.9081 C.2 1 UNK 0.2507 27 C17 0.7268 -2.2274 -1.2685 C.ar 1 UNK -0.0388 28 C18 1.1279 -1.4739 0.9918 C.ar 1 UNK -0.0388 29 C19 -1.6129 0.3152 -0.4095 C.ar 1 UNK -0.0031 30 C20 -4.5334 1.1134 -0.1962 C.ar 1 UNK -0.0513 31 C21 -6.8681 -0.2675 0.6556 C.ar 1 UNK -0.0259 32 C22 -6.9396 1.0572 0.2201 C.ar 1 UNK 0.0608 33 C23 -5.7837 1.7411 -0.2016 C.ar 1 UNK -0.0471 34 C24 -1.2073 1.3127 0.4773 C.ar 1 UNK -0.0528 35 C25 -1.5812 0.5493 -1.7842 C.ar 1 UNK -0.0528 36 C26 -8.2242 1.7398 0.2007 C.2 1 UNK 0.3390 37 C27 -0.7702 2.5442 -0.0105 C.ar 1 UNK -0.0611 38 C28 -1.1440 1.7808 -2.2720 C.ar 1 UNK -0.0611 39 C29 -0.7386 2.7782 -1.3850 C.ar 1 UNK -0.0617 40 C30 -10.5741 1.4199 -0.0568 C.3 1 UNK 0.0820 41 H 7.0308 0.2434 1.2307 H 1 UNK 0.2043 42 H1 9.9303 2.0713 -0.3907 H 1 UNK 0.2035 43 H2 -1.4665 -2.8133 0.6061 H 1 UNK 0.1522 44 H3 -5.9813 -2.8270 1.3729 H 1 UNK 0.1552 45 H4 6.3038 1.7107 -0.4526 H 1 UNK 0.0868 46 H5 7.7577 1.3383 -1.3665 H 1 UNK 0.0868 47 H6 9.3050 -0.3561 -0.4911 H 1 UNK 0.0868 48 H7 8.9143 -1.1255 1.0398 H 1 UNK 0.0868 49 H8 8.0384 3.4461 -0.1866 H 1 UNK 0.0868 50 H9 7.6589 2.6513 1.3341 H 1 UNK 0.0868 51 H10 9.2213 0.9692 2.2125 H 1 UNK 0.0868 52 H11 10.6592 0.6019 1.2710 H 1 UNK 0.0868 53 H12 7.0527 -1.8557 -0.0778 H 1 UNK 0.0913 54 H13 6.9111 -0.8011 -1.4636 H 1 UNK 0.0913 55 H14 9.8142 3.3256 2.2322 H 1 UNK 0.0778 56 H15 10.1599 4.1310 0.7206 H 1 UNK 0.0778 57 H16 11.2659 2.9303 1.3437 H 1 UNK 0.0778 58 H17 5.9930 -2.5479 -1.8478 H 1 UNK 0.0433 59 H18 4.4555 -2.6226 -2.6746 H 1 UNK 0.0433 60 H19 4.7688 -3.6755 -1.3157 H 1 UNK 0.0433 61 H20 2.4520 -2.4153 -2.4675 H 1 UNK 0.0637 62 H21 3.1504 -1.1046 1.4650 H 1 UNK 0.0637 63 H22 0.0724 -2.5306 -2.0066 H 1 UNK 0.0637 64 H23 0.7703 -1.2196 1.9258 H 1 UNK 0.0637 65 H24 -3.6852 1.6134 -0.5053 H 1 UNK 0.0624 66 H25 -7.7100 -0.7769 0.9666 H 1 UNK 0.0644 67 H26 -5.8597 2.7200 -0.5194 H 1 UNK 0.0626 68 H27 -1.2306 1.1395 1.4944 H 1 UNK 0.0624 69 H28 -1.8812 -0.1886 -2.4404 H 1 UNK 0.0624 70 H29 -0.4702 3.2821 0.6456 H 1 UNK 0.0618 71 H30 -1.1205 1.9540 -3.2891 H 1 UNK 0.0618 72 H31 -0.4153 3.6894 -1.7459 H 1 UNK 0.0618 73 H32 -11.2837 0.6381 -0.2304 H 1 UNK 0.0661 74 H33 -10.6344 2.1383 -0.8475 H 1 UNK 0.0661 75 H34 -10.7904 1.8972 0.8761 H 1 UNK 0.0661 @BOND 1 1 16 2 2 2 26 2 3 3 36 1 4 3 40 1 5 4 36 2 6 5 10 1 7 5 11 1 8 5 14 1 9 6 12 1 10 6 13 1 11 6 15 1 12 7 16 am 13 7 17 1 14 7 18 1 15 8 21 1 16 8 25 1 17 9 22 1 18 9 26 am 19 10 12 1 20 11 13 1 21 14 16 1 22 17 23 ar 23 17 24 ar 24 19 20 1 25 19 21 2 26 19 26 1 27 20 22 ar 28 20 30 ar 29 21 29 1 30 22 31 ar 31 23 27 ar 32 24 28 ar 33 25 27 ar 34 25 28 ar 35 29 34 ar 36 29 35 ar 37 30 33 ar 38 31 32 ar 39 32 33 ar 40 32 36 1 41 34 37 ar 42 35 38 ar 43 37 39 ar 44 38 39 ar 45 5 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 13 51 1 56 13 52 1 57 14 53 1 58 14 54 1 59 15 55 1 60 15 56 1 61 15 57 1 62 18 58 1 63 18 59 1 64 18 60 1 65 23 61 1 66 24 62 1 67 27 63 1 68 28 64 1 69 30 65 1 70 31 66 1 71 33 67 1 72 34 68 1 73 35 69 1 74 37 70 1 75 38 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1