@MOLECULE briarellin j 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2717 1.0018 1.6601 O.3 1 UNL1111111111 -0.4223 2 O 2.0822 -2.0262 0.7659 O.3 1 UNL1111111111 -0.4825 3 O -2.3660 -0.2623 0.6206 O.3 1 UNL1111111111 -0.4619 4 O 2.2581 -3.7526 -0.4632 O.2 1 UNL1111111111 -0.4771 5 O -4.5239 -0.8704 0.3492 O.2 1 UNL1111111111 -0.5341 6 C 0.1880 0.0275 -0.5040 C.3 1 UNL1111111111 -0.1696 7 C -0.8730 1.1431 -0.4645 C.3 1 UNL1111111111 -0.2032 8 C -0.2595 -1.2755 -1.1516 C.3 1 UNL1111111111 -0.1142 9 C 0.5102 -0.2160 0.9719 C.3 1 UNL1111111111 0.0487 10 C -2.3006 0.5668 -0.5488 C.3 1 UNL1111111111 0.3218 11 C -0.5326 1.8680 0.8564 C.3 1 UNL1111111111 0.1379 12 C -1.1850 -0.9389 -2.3288 C.3 1 UNL1111111111 -0.2638 13 C 1.9598 -0.6668 1.2000 C.3 1 UNL1111111111 0.2995 14 C -2.4811 -0.2894 -1.8182 C.3 1 UNL1111111111 -0.3364 15 C 0.9562 -2.1172 -1.5638 C.3 1 UNL1111111111 -0.2049 16 C 0.2829 3.1629 0.6709 C.3 1 UNL1111111111 -0.3351 17 C -3.3612 1.6605 -0.4602 C.3 1 UNL1111111111 -0.5164 18 C 3.0618 0.1515 0.5158 C.3 1 UNL1111111111 -0.3195 19 C 1.7931 -2.6369 -0.4033 C.2 1 UNL1111111111 0.6079 20 C 2.2190 -0.8163 2.7049 C.3 1 UNL1111111111 -0.4665 21 C 1.8951 -1.4450 -2.5657 C.3 1 UNL1111111111 -0.4394 22 C 1.2993 3.0893 -0.4269 C.2 1 UNL1111111111 0.0272 23 C 2.9685 1.6572 0.8172 C.3 1 UNL1111111111 -0.2613 24 C 2.4615 2.4252 -0.3593 C.2 1 UNL1111111111 -0.2111 25 C -3.4936 -0.9166 0.9708 C.2 1 UNL1111111111 0.6449 26 C 0.9498 3.8683 -1.6584 C.3 1 UNL1111111111 -0.4600 27 C -3.2307 -1.6893 2.2214 C.3 1 UNL1111111111 -0.5132 28 H 1.0764 0.4405 -1.0416 H 1 UNL1111111111 0.1657 29 H -0.7481 1.8265 -1.3343 H 1 UNL1111111111 0.1618 30 H -0.8575 -1.8783 -0.4158 H 1 UNL1111111111 0.1587 31 H -0.1905 -0.9527 1.4360 H 1 UNL1111111111 0.1493 32 H -1.4309 2.0540 1.4833 H 1 UNL1111111111 0.1359 33 H -0.6709 -0.2581 -3.0330 H 1 UNL1111111111 0.1393 34 H -1.4264 -1.8492 -2.9079 H 1 UNL1111111111 0.1424 35 H -2.9208 0.3304 -2.6223 H 1 UNL1111111111 0.1492 36 H -3.2415 -1.0725 -1.6181 H 1 UNL1111111111 0.1724 37 H 0.5474 -3.0465 -2.0642 H 1 UNL1111111111 0.1794 38 H 0.7894 3.3875 1.6373 H 1 UNL1111111111 0.1690 39 H -0.4147 4.0075 0.5072 H 1 UNL1111111111 0.1486 40 H -3.1887 2.4545 -1.1927 H 1 UNL1111111111 0.1546 41 H -4.3694 1.2544 -0.6403 H 1 UNL1111111111 0.1836 42 H -3.3848 2.1194 0.5353 H 1 UNL1111111111 0.1611 43 H 4.0466 -0.2384 0.8462 H 1 UNL1111111111 0.1587 44 H 3.0485 -0.0287 -0.5758 H 1 UNL1111111111 0.1479 45 H 3.2463 -1.1399 2.9082 H 1 UNL1111111111 0.1609 46 H 2.0398 0.1363 3.2191 H 1 UNL1111111111 0.1664 47 H 1.5541 -1.5693 3.1482 H 1 UNL1111111111 0.1627 48 H 2.7116 -2.1227 -2.8551 H 1 UNL1111111111 0.1621 49 H 1.3611 -1.1693 -3.4831 H 1 UNL1111111111 0.1540 50 H 2.3554 -0.5306 -2.1718 H 1 UNL1111111111 0.1487 51 H 3.9729 2.0428 1.0956 H 1 UNL1111111111 0.1415 52 H 2.3389 1.8296 1.7162 H 1 UNL1111111111 0.1703 53 H 3.1465 2.4247 -1.2083 H 1 UNL1111111111 0.1419 54 H 1.1176 4.9432 -1.4925 H 1 UNL1111111111 0.1584 55 H 1.5548 3.5803 -2.5277 H 1 UNL1111111111 0.1509 56 H -0.1030 3.7467 -1.9437 H 1 UNL1111111111 0.1497 57 H -2.3413 -1.3270 2.7623 H 1 UNL1111111111 0.1897 58 H -4.0931 -1.6280 2.9025 H 1 UNL1111111111 0.1831 59 H -3.0679 -2.7538 1.9893 H 1 UNL1111111111 0.1870 @BOND 1 1 9 1 2 1 11 1 3 2 13 1 4 2 19 1 5 3 10 1 6 3 25 1 7 4 19 2 8 5 25 2 9 6 7 1 10 6 8 1 11 6 9 1 12 6 28 1 13 7 10 1 14 7 11 1 15 7 29 1 16 8 12 1 17 8 15 1 18 8 30 1 19 9 13 1 20 9 31 1 21 10 14 1 22 10 17 1 23 11 16 1 24 11 32 1 25 12 14 1 26 12 33 1 27 12 34 1 28 13 18 1 29 13 20 1 30 14 35 1 31 14 36 1 32 15 19 1 33 15 21 1 34 15 37 1 35 16 22 1 36 16 38 1 37 16 39 1 38 17 40 1 39 17 41 1 40 17 42 1 41 18 23 1 42 18 43 1 43 18 44 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 48 1 48 21 49 1 49 21 50 1 50 22 24 2 51 22 26 1 52 23 24 1 53 23 51 1 54 23 52 1 55 24 53 1 56 25 27 1 57 26 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 27 59 1