@MOLECULE (1s,2s,3r,6r)-6-[(4-phenoxybenzyl)amino]-4-cyclohexene-1,2,3-triol 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4214 -0.7939 -0.8732 C.3 1 UNL1111111111 0.0092 2 N 1.9764 -0.5205 -0.7086 N.3 1 UNL1111111111 -0.5441 3 C 4.0878 0.5719 -1.2049 C.3 1 UNL1111111111 0.1177 4 O 4.9251 0.2706 -2.3079 O.3 1 UNL1111111111 -0.5688 5 C 4.9710 1.1641 -0.0898 C.3 1 UNL1111111111 0.0405 6 O 4.8110 2.5635 -0.2129 O.3 1 UNL1111111111 -0.5646 7 C 4.5383 0.7113 1.3201 C.3 1 UNL1111111111 0.0904 8 O 5.4374 1.2524 2.2624 O.3 1 UNL1111111111 -0.5496 9 C 4.4851 -0.7808 1.3742 C.2 1 UNL1111111111 -0.2187 10 C 3.9948 -1.4728 0.3445 C.2 1 UNL1111111111 -0.1890 11 C 1.1401 -1.7362 -0.8747 C.3 1 UNL1111111111 -0.1079 12 C -0.2480 -1.4443 -0.3767 C.ar 1 UNL1111111111 -0.0861 13 C -0.9258 -0.3203 -0.8551 C.ar 1 UNL1111111111 -0.0760 14 C -2.2036 -0.0201 -0.3947 C.ar 1 UNL1111111111 -0.2751 15 C -2.7861 -0.8715 0.5428 C.ar 1 UNL1111111111 0.2387 16 C -2.1305 -2.0069 1.0308 C.ar 1 UNL1111111111 -0.2298 17 C -0.8515 -2.2834 0.5628 C.ar 1 UNL1111111111 -0.1141 18 O -4.0012 -0.6445 1.1363 O.3 1 UNL1111111111 -0.3201 19 C -4.9092 0.1413 0.4601 C.ar 1 UNL1111111111 0.2175 20 C -5.2493 -0.0949 -0.8707 C.ar 1 UNL1111111111 -0.2419 21 C -6.2644 0.6726 -1.4360 C.ar 1 UNL1111111111 -0.0985 22 C -6.9144 1.6481 -0.6796 C.ar 1 UNL1111111111 -0.1904 23 C -6.5586 1.8617 0.6525 C.ar 1 UNL1111111111 -0.1022 24 C -5.5448 1.1093 1.2389 C.ar 1 UNL1111111111 -0.2147 25 H 3.5651 -1.4484 -1.7810 H 1 UNL1111111111 0.1780 26 H 1.7894 -0.0724 0.1891 H 1 UNL1111111111 0.2651 27 H 3.3187 1.3177 -1.5285 H 1 UNL1111111111 0.1673 28 H 5.2656 1.0950 -2.7109 H 1 UNL1111111111 0.3273 29 H 6.0453 0.9307 -0.2711 H 1 UNL1111111111 0.1433 30 H 5.1136 3.0103 0.6089 H 1 UNL1111111111 0.3360 31 H 3.5712 1.1840 1.6241 H 1 UNL1111111111 0.1702 32 H 6.3171 0.8266 2.2048 H 1 UNL1111111111 0.3185 33 H 4.8665 -1.2391 2.2826 H 1 UNL1111111111 0.1660 34 H 3.9548 -2.5584 0.3354 H 1 UNL1111111111 0.1535 35 H 1.1124 -1.9746 -1.9659 H 1 UNL1111111111 0.1556 36 H 1.5706 -2.6269 -0.3674 H 1 UNL1111111111 0.1223 37 H -0.4391 0.3307 -1.5859 H 1 UNL1111111111 0.1728 38 H -2.7278 0.8630 -0.7513 H 1 UNL1111111111 0.1733 39 H -2.6195 -2.6452 1.7627 H 1 UNL1111111111 0.1755 40 H -0.3222 -3.1597 0.9350 H 1 UNL1111111111 0.1513 41 H -4.7380 -0.8632 -1.4446 H 1 UNL1111111111 0.1713 42 H -6.5519 0.5077 -2.4736 H 1 UNL1111111111 0.1516 43 H -7.7046 2.2441 -1.1300 H 1 UNL1111111111 0.1529 44 H -7.0736 2.6228 1.2371 H 1 UNL1111111111 0.1519 45 H -5.2491 1.2593 2.2743 H 1 UNL1111111111 0.1738 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 1 25 1 5 2 11 1 6 2 26 1 7 3 4 1 8 3 5 1 9 3 27 1 10 4 28 1 11 5 6 1 12 5 7 1 13 5 29 1 14 6 30 1 15 7 8 1 16 7 9 1 17 7 31 1 18 8 32 1 19 9 10 2 20 9 33 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 ar 26 12 17 ar 27 13 14 ar 28 13 37 1 29 14 15 ar 30 14 38 1 31 15 16 ar 32 15 18 1 33 16 17 ar 34 16 39 1 35 17 40 1 36 18 19 1 37 19 20 ar 38 19 24 ar 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 42 1 43 22 23 ar 44 22 43 1 45 23 24 ar 46 23 44 1 47 24 45 1