@MOLECULE crinitol 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4047 0.1350 1.0537 O.3 1 UNL1111111111 -0.6049 2 O -0.3241 2.1783 -0.5331 O.3 1 UNL1111111111 -0.6120 3 C -0.5922 -2.0386 0.9897 C.3 1 UNL1111111111 -0.3368 4 C 0.2251 -1.0018 0.2005 C.3 1 UNL1111111111 0.1859 5 C -2.0209 -1.5713 1.0424 C.2 1 UNL1111111111 0.0603 6 C 2.1855 -1.0583 -1.3338 C.2 1 UNL1111111111 0.1283 7 C 1.5629 -1.4982 -0.2300 C.2 1 UNL1111111111 -0.3557 8 C 3.6125 -1.4410 -1.6003 C.3 1 UNL1111111111 -0.2969 9 C -4.2917 -1.4420 -0.0294 C.3 1 UNL1111111111 -0.2502 10 C -2.8803 -1.9193 0.0757 C.2 1 UNL1111111111 -0.2405 11 C -4.4012 -0.3243 -1.0891 C.3 1 UNL1111111111 -0.2823 12 C 4.5408 -0.3154 -1.0933 C.3 1 UNL1111111111 -0.2510 13 C -2.3516 -0.6838 2.1926 C.3 1 UNL1111111111 -0.4592 14 C 1.5535 -0.1574 -2.3381 C.3 1 UNL1111111111 -0.4827 15 C -3.7313 0.9340 -0.6150 C.2 1 UNL1111111111 0.0414 16 C 4.4223 -0.1622 0.3883 C.2 1 UNL1111111111 -0.2323 17 C 3.8328 0.8680 1.0108 C.2 1 UNL1111111111 0.0482 18 C -4.5609 1.8212 0.2530 C.3 1 UNL1111111111 -0.4591 19 C -2.4739 1.2205 -0.9733 C.2 1 UNL1111111111 -0.2721 20 C -1.7131 2.4317 -0.5414 C.3 1 UNL1111111111 0.0321 21 C 3.7475 0.9154 2.5036 C.3 1 UNL1111111111 -0.4615 22 C 3.2224 2.0317 0.3063 C.3 1 UNL1111111111 -0.4667 23 H -0.1739 -2.1592 2.0070 H 1 UNL1111111111 0.1612 24 H -0.5079 -3.0307 0.5065 H 1 UNL1111111111 0.1550 25 H -0.3856 -0.5918 -0.6425 H 1 UNL1111111111 0.1467 26 H 2.0457 -2.1864 0.4578 H 1 UNL1111111111 0.1606 27 H 3.8756 -2.3947 -1.1024 H 1 UNL1111111111 0.1483 28 H 3.7848 -1.6130 -2.6800 H 1 UNL1111111111 0.1456 29 H -4.9572 -2.2833 -0.3105 H 1 UNL1111111111 0.1353 30 H -4.6755 -1.0786 0.9436 H 1 UNL1111111111 0.1424 31 H -2.5719 -2.5718 -0.7397 H 1 UNL1111111111 0.1435 32 H -5.4677 -0.1328 -1.3176 H 1 UNL1111111111 0.1390 33 H -3.9545 -0.6758 -2.0406 H 1 UNL1111111111 0.1467 34 H 5.5897 -0.5524 -1.3648 H 1 UNL1111111111 0.1401 35 H 4.3039 0.6282 -1.6242 H 1 UNL1111111111 0.1475 36 H -1.4858 -0.0629 2.4797 H 1 UNL1111111111 0.1749 37 H -3.1690 0.0137 1.9640 H 1 UNL1111111111 0.1549 38 H -2.6457 -1.2723 3.0707 H 1 UNL1111111111 0.1498 39 H 2.2757 0.2736 -3.0427 H 1 UNL1111111111 0.1554 40 H 0.7994 -0.6949 -2.9318 H 1 UNL1111111111 0.1644 41 H 1.0346 0.6986 -1.8670 H 1 UNL1111111111 0.1889 42 H 4.8509 -0.9874 0.9535 H 1 UNL1111111111 0.1440 43 H 1.3397 0.2218 1.3396 H 1 UNL1111111111 0.3384 44 H -5.3922 1.2820 0.7278 H 1 UNL1111111111 0.1513 45 H -3.9731 2.2759 1.0633 H 1 UNL1111111111 0.1548 46 H -4.9971 2.6429 -0.3336 H 1 UNL1111111111 0.1570 47 H -1.9028 0.5550 -1.6200 H 1 UNL1111111111 0.1600 48 H -2.0056 2.7962 0.4618 H 1 UNL1111111111 0.1138 49 H -1.8132 3.2594 -1.2744 H 1 UNL1111111111 0.1381 50 H 4.0316 -0.0326 2.9776 H 1 UNL1111111111 0.1506 51 H 2.7330 1.1613 2.8477 H 1 UNL1111111111 0.1548 52 H 4.4186 1.6904 2.9044 H 1 UNL1111111111 0.1615 53 H 2.2914 1.7446 -0.2143 H 1 UNL1111111111 0.1757 54 H 2.9602 2.8545 0.9842 H 1 UNL1111111111 0.1567 55 H 3.8935 2.4509 -0.4558 H 1 UNL1111111111 0.1567 56 H -0.0957 1.4595 0.1057 H 1 UNL1111111111 0.3543 @BOND 1 1 4 1 2 1 43 1 3 2 20 1 4 2 56 1 5 3 4 1 6 3 5 1 7 3 23 1 8 3 24 1 9 4 7 1 10 4 25 1 11 5 10 2 12 5 13 1 13 6 7 2 14 6 8 1 15 6 14 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 11 1 22 9 29 1 23 9 30 1 24 10 31 1 25 11 15 1 26 11 32 1 27 11 33 1 28 12 16 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 39 1 35 14 40 1 36 14 41 1 37 15 18 1 38 15 19 2 39 16 17 2 40 16 42 1 41 17 21 1 42 17 22 1 43 18 44 1 44 18 45 1 45 18 46 1 46 19 20 1 47 19 47 1 48 20 48 1 49 20 49 1 50 21 50 1 51 21 51 1 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1