@MOLECULE 2-{[(2s)-2-hydroxy-3-(9-phenanthryloxy)propyl]amino}-1,3-propanediol 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1582 1.0175 -1.7161 O.3 1 SER1111111111 -0.5600 2 C 5.8410 -0.3536 -1.6555 C.3 1 SER1111111111 -0.0395 3 CA 5.1940 -0.6913 -0.2905 C.3 1 SER1111111111 -0.0691 4 CB 6.2323 -0.5139 0.8449 C.3 1 SER1111111111 -0.0098 5 OG 6.6675 0.8298 0.9233 O.3 1 SER1111111111 -0.5515 6 N 4.0616 0.2092 0.0145 N.3 1 SER1111111111 -0.5587 7 C 2.7544 -0.3103 -0.4433 C.3 0 UNK0 -0.1674 8 O 2.6821 -2.0400 1.2571 O.3 0 UNK0 -0.5663 9 C 0.6120 -1.3710 0.4317 C.3 0 UNK0 -0.0756 10 O -0.1094 -0.1501 0.2600 O.3 0 UNK0 -0.3458 11 C -1.4565 -0.2418 0.1249 C.ar 0 UNK0 0.2644 12 C -2.0778 1.0650 0.1419 C.ar 0 UNK0 -0.0806 13 C -1.3057 2.2344 0.2870 C.ar 0 UNK0 -0.1003 14 C -1.9178 3.4710 0.3096 C.ar 0 UNK0 -0.1740 15 C -3.3149 3.5600 0.1885 C.ar 0 UNK0 -0.1153 16 C -4.0789 2.4192 0.0434 C.ar 0 UNK0 -0.1747 17 C -3.4779 1.1418 0.0163 C.ar 0 UNK0 0.0332 18 C -4.2534 -0.0736 -0.1323 C.ar 0 UNK0 -0.0708 19 C -5.6587 -0.0495 -0.2565 C.ar 0 UNK0 -0.1218 20 C -6.3795 -1.2176 -0.3995 C.ar 0 UNK0 -0.1713 21 C -5.7173 -2.4575 -0.4229 C.ar 0 UNK0 -0.1229 22 C -4.3450 -2.5082 -0.3009 C.ar 0 UNK0 -0.1775 23 C -3.5949 -1.3200 -0.1534 C.ar 0 UNK0 0.0653 24 C -2.1683 -1.3900 -0.0217 C.ar 0 UNK0 -0.3454 25 C 2.0238 -0.8756 0.7936 C.3 0 UNK0 0.1386 26 H 6.6653 1.2683 -0.9041 H 1 SER1 0.3440 27 H1 5.1381 -0.4962 -2.4959 H 1 SER1 0.1406 28 H2 6.7546 -0.9454 -1.8366 H 1 SER1 0.1238 29 HA 4.8537 -1.7583 -0.2976 H 1 SER1 0.1528 30 HB1 5.8195 -0.8203 1.8215 H 1 SER1 0.1236 31 HB2 7.1648 -1.0712 0.6403 H 1 SER1 0.1428 32 H 4.2455 1.1338 -0.3894 H 1 SER1 0.2802 33 H 5.9430 1.3951 1.2739 H 1 SER1 0.3306 34 H 2.1416 0.5083 -0.8831 H 0 UNK0 0.1568 35 H 2.8422 -1.0916 -1.2255 H 0 UNK0 0.1391 36 H 1.9921 -0.1273 1.6174 H 0 UNK0 0.1439 37 H 3.5832 -1.7970 1.5575 H 0 UNK0 0.3286 38 H 0.1820 -1.9685 1.2561 H 0 UNK0 0.1524 39 H 0.5865 -1.9498 -0.5053 H 0 UNK0 0.1403 40 H -1.7033 -2.3693 -0.0448 H 0 UNK0 0.1729 41 H -0.2217 2.1520 0.3828 H 0 UNK0 0.1656 42 H -1.3285 4.3783 0.4195 H 0 UNK0 0.1528 43 H -3.7913 4.5394 0.2097 H 0 UNK0 0.1498 44 H -5.1606 2.5059 -0.0517 H 0 UNK0 0.1569 45 H -6.1840 0.9051 -0.2393 H 0 UNK0 0.1505 46 H -7.4623 -1.1881 -0.4946 H 0 UNK0 0.1493 47 H -6.2965 -3.3715 -0.5367 H 0 UNK0 0.1462 48 H -3.8245 -3.4633 -0.3159 H 0 UNK0 0.1534 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 27 1 5 2 28 1 6 3 4 1 7 3 6 1 8 3 29 1 9 4 5 1 10 4 30 1 11 4 31 1 12 5 33 1 13 6 7 1 14 6 32 1 15 7 25 1 16 7 34 1 17 7 35 1 18 8 25 1 19 8 37 1 20 9 10 1 21 9 25 1 22 9 38 1 23 9 39 1 24 10 11 1 25 11 12 ar 26 11 24 ar 27 12 13 ar 28 12 17 ar 29 13 14 ar 30 13 41 1 31 14 15 ar 32 14 42 1 33 15 16 ar 34 15 43 1 35 16 17 ar 36 16 44 1 37 17 18 ar 38 18 19 ar 39 18 23 ar 40 19 20 ar 41 19 45 1 42 20 21 ar 43 20 46 1 44 21 22 ar 45 21 47 1 46 22 23 ar 47 22 48 1 48 23 24 ar 49 24 40 1 50 25 36 1