@MOLECULE guangomide a 90 91 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4137 -3.2232 0.3001 O.3 1 UNL1111111111 -0.3720 2 O 3.4178 1.5264 -0.0654 O.3 1 UNL1111111111 -0.3737 3 O 2.7436 2.0585 2.5122 O.3 1 UNL1111111111 -0.5700 4 O -1.0465 -1.1604 1.0074 O.2 1 UNL1111111111 -0.5216 5 O -3.0019 1.5335 -1.8023 O.2 1 UNL1111111111 -0.5479 6 O 2.3658 -0.5622 2.0423 O.2 1 UNL1111111111 -0.5198 7 O 0.4522 0.9086 -1.9235 O.2 1 UNL1111111111 -0.5021 8 O 1.2889 -2.1320 -1.4619 O.2 1 UNL1111111111 -0.4772 9 O 4.4152 0.3288 -1.6820 O.2 1 UNL1111111111 -0.5420 10 N -2.6562 -1.4124 -0.5479 N.am 1 UNL1111111111 -0.4835 11 N -1.4560 1.5394 -0.0994 N.am 1 UNL1111111111 -0.5764 12 N 1.7028 2.7538 -1.6433 N.am 1 UNL1111111111 -0.4865 13 N 3.5019 -1.5588 0.3310 N.am 1 UNL1111111111 -0.5797 14 C -0.8746 -3.1657 -0.3087 C.3 1 UNL1111111111 0.0529 15 C -3.2298 -0.1460 -0.0744 C.3 1 UNL1111111111 0.0055 16 C -1.6717 -4.3020 0.3314 C.3 1 UNL1111111111 -0.3084 17 C -1.2941 -5.7053 -0.1790 C.3 1 UNL1111111111 -0.0505 18 C -1.4825 -1.8177 0.0837 C.2 1 UNL1111111111 0.5399 19 C -4.7505 -0.0780 -0.3108 C.3 1 UNL1111111111 -0.3019 20 C 4.0572 1.6745 2.2028 C.3 1 UNL1111111111 0.3629 21 C 4.0593 0.7541 0.9405 C.3 1 UNL1111111111 -0.0616 22 C -2.5438 1.0473 -0.7922 C.2 1 UNL1111111111 0.5696 23 C -0.6041 2.6197 -0.5955 C.3 1 UNL1111111111 0.0581 24 C -1.3973 -5.8082 -1.7047 C.3 1 UNL1111111111 -0.4579 25 C 0.1072 -6.1144 0.2847 C.3 1 UNL1111111111 -0.4471 26 C 2.8058 2.0598 -2.3049 C.3 1 UNL1111111111 0.0573 27 C 2.7514 -2.8150 0.3695 C.3 1 UNL1111111111 0.0688 28 C -2.9691 -1.7865 -1.9297 C.3 1 UNL1111111111 -0.2378 29 C -5.3031 1.0479 0.5106 C.ar 1 UNL1111111111 -0.0023 30 C 3.1939 -0.4991 1.1570 C.2 1 UNL1111111111 0.5545 31 C 0.5476 2.0037 -1.4138 C.2 1 UNL1111111111 0.5236 32 C 4.8092 2.9762 1.9260 C.3 1 UNL1111111111 -0.4762 33 C 4.6593 0.9095 3.3857 C.3 1 UNL1111111111 -0.5187 34 C 1.4264 -2.6359 -0.3805 C.2 1 UNL1111111111 0.5375 35 C 3.6395 1.1930 -1.3585 C.2 1 UNL1111111111 0.5647 36 C -1.3346 3.6402 -1.4665 C.3 1 UNL1111111111 -0.4542 37 C 3.7638 3.0146 -3.0187 C.3 1 UNL1111111111 -0.4600 38 C 2.5339 -3.3345 1.7878 C.3 1 UNL1111111111 -0.4582 39 C 2.0438 3.9475 -0.8682 C.3 1 UNL1111111111 -0.2283 40 C -5.7161 0.8220 1.8252 C.ar 1 UNL1111111111 -0.1695 41 C -5.3658 2.3352 -0.0263 C.ar 1 UNL1111111111 -0.1575 42 C -6.1727 1.8849 2.6026 C.ar 1 UNL1111111111 -0.1411 43 C -5.8260 3.3943 0.7515 C.ar 1 UNL1111111111 -0.1431 44 C -6.2255 3.1714 2.0684 C.ar 1 UNL1111111111 -0.1587 45 H -0.7697 -3.2739 -1.4129 H 1 UNL1111111111 0.1671 46 H -3.0467 -0.0734 1.0409 H 1 UNL1111111111 0.1902 47 H -1.5313 -4.2649 1.4340 H 1 UNL1111111111 0.1680 48 H -2.7534 -4.1253 0.1591 H 1 UNL1111111111 0.1568 49 H -2.0304 -6.4238 0.2653 H 1 UNL1111111111 0.1255 50 H -5.2191 -1.0453 -0.0394 H 1 UNL1111111111 0.1607 51 H -4.9719 0.0736 -1.3892 H 1 UNL1111111111 0.1740 52 H 5.0980 0.4954 0.6416 H 1 UNL1111111111 0.1643 53 H -0.1896 3.1301 0.3234 H 1 UNL1111111111 0.1627 54 H -1.3004 -6.8504 -2.0302 H 1 UNL1111111111 0.1415 55 H -2.3610 -5.4401 -2.0691 H 1 UNL1111111111 0.1408 56 H -0.6051 -5.2435 -2.2106 H 1 UNL1111111111 0.1520 57 H 0.2138 -6.0109 1.3705 H 1 UNL1111111111 0.1455 58 H 0.3240 -7.1554 0.0281 H 1 UNL1111111111 0.1352 59 H 0.8811 -5.4913 -0.1789 H 1 UNL1111111111 0.1522 60 H 2.3537 1.3404 -3.0666 H 1 UNL1111111111 0.2127 61 H 3.3451 -3.5762 -0.2201 H 1 UNL1111111111 0.1603 62 H -0.9921 0.9008 0.5597 H 1 UNL1111111111 0.3434 63 H -3.9280 -2.3336 -1.9547 H 1 UNL1111111111 0.1453 64 H -2.1930 -2.4257 -2.3806 H 1 UNL1111111111 0.1477 65 H -3.0560 -0.8908 -2.5801 H 1 UNL1111111111 0.1734 66 H 4.5768 3.7138 2.7074 H 1 UNL1111111111 0.1677 67 H 5.8927 2.8291 1.9099 H 1 UNL1111111111 0.1475 68 H 4.5062 3.4262 0.9731 H 1 UNL1111111111 0.1563 69 H 4.0058 0.0798 3.6947 H 1 UNL1111111111 0.1771 70 H 4.7538 1.5689 4.2570 H 1 UNL1111111111 0.1649 71 H 5.6480 0.5025 3.1643 H 1 UNL1111111111 0.1486 72 H 4.0272 -1.3749 -0.5274 H 1 UNL1111111111 0.3423 73 H -1.6146 3.2141 -2.4459 H 1 UNL1111111111 0.1868 74 H -2.2745 3.9637 -1.0001 H 1 UNL1111111111 0.1694 75 H -0.7176 4.5249 -1.6521 H 1 UNL1111111111 0.1438 76 H 4.2958 3.6797 -2.3301 H 1 UNL1111111111 0.1534 77 H 4.5204 2.4530 -3.5855 H 1 UNL1111111111 0.1672 78 H 3.2198 3.6447 -3.7365 H 1 UNL1111111111 0.1686 79 H 2.0960 -4.3394 1.7786 H 1 UNL1111111111 0.1538 80 H 3.4692 -3.3670 2.3566 H 1 UNL1111111111 0.1564 81 H 1.8344 -2.6919 2.3554 H 1 UNL1111111111 0.2030 82 H 1.2392 4.2395 -0.1736 H 1 UNL1111111111 0.1524 83 H 2.2182 4.7957 -1.5548 H 1 UNL1111111111 0.1416 84 H 2.9461 3.7934 -0.2455 H 1 UNL1111111111 0.1552 85 H 2.1621 1.2557 2.5538 H 1 UNL1111111111 0.3572 86 H -5.6793 -0.1819 2.2405 H 1 UNL1111111111 0.1505 87 H -5.0383 2.5119 -1.0534 H 1 UNL1111111111 0.1752 88 H -6.4858 1.7097 3.6295 H 1 UNL1111111111 0.1436 89 H -5.8685 4.3970 0.3319 H 1 UNL1111111111 0.1452 90 H -6.5786 3.9996 2.6775 H 1 UNL1111111111 0.1433 @BOND 1 1 14 1 2 1 34 1 3 2 21 1 4 2 35 1 5 3 20 1 6 3 85 1 7 4 18 2 8 5 22 2 9 6 30 2 10 7 31 2 11 8 34 2 12 9 35 2 13 10 15 1 14 10 18 am 15 10 28 1 16 11 22 am 17 11 23 1 18 11 62 1 19 12 26 1 20 12 31 am 21 12 39 1 22 13 27 1 23 13 30 am 24 13 72 1 25 14 16 1 26 14 18 1 27 14 45 1 28 15 19 1 29 15 22 1 30 15 46 1 31 16 17 1 32 16 47 1 33 16 48 1 34 17 24 1 35 17 25 1 36 17 49 1 37 19 29 1 38 19 50 1 39 19 51 1 40 20 21 1 41 20 32 1 42 20 33 1 43 21 30 1 44 21 52 1 45 23 31 1 46 23 36 1 47 23 53 1 48 24 54 1 49 24 55 1 50 24 56 1 51 25 57 1 52 25 58 1 53 25 59 1 54 26 35 1 55 26 37 1 56 26 60 1 57 27 34 1 58 27 38 1 59 27 61 1 60 28 63 1 61 28 64 1 62 28 65 1 63 29 40 ar 64 29 41 ar 65 32 66 1 66 32 67 1 67 32 68 1 68 33 69 1 69 33 70 1 70 33 71 1 71 36 73 1 72 36 74 1 73 36 75 1 74 37 76 1 75 37 77 1 76 37 78 1 77 38 79 1 78 38 80 1 79 38 81 1 80 39 82 1 81 39 83 1 82 39 84 1 83 40 42 ar 84 40 86 1 85 41 43 ar 86 41 87 1 87 42 44 ar 88 42 88 1 89 43 44 ar 90 43 89 1 91 44 90 1