@MOLECULE (2e)-1-[(2r)-2-(2-hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-one 53 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.0638 -0.1851 -3.6848 O.3 1 UNL1 -0.5453 2 O -1.3563 -3.1503 0.8452 O.2 1 UNL1 -0.5431 3 N -2.6142 -1.3329 0.4158 N.am 1 UNL1 -0.5198 4 N 4.1484 0.3404 0.0996 N.ar 1 UNL1 -0.0262 5 N 3.3510 1.4357 0.2169 N.ar 1 UNL1 -0.2942 6 C -2.7488 0.0739 0.0259 C.3 1 UNL1 0.1109 7 C -3.8945 0.7341 0.8308 C.3 1 UNL1 -0.3025 8 C -5.1962 -0.0675 0.7366 C.3 1 UNL1 -0.2578 9 C -4.9521 -1.5111 1.1886 C.3 1 UNL1 -0.2909 10 C -3.8319 -2.1512 0.3491 C.3 1 UNL1 -0.0575 11 C -2.9955 0.2197 -1.4928 C.3 1 UNL1 -0.3726 12 C -1.4033 -1.9434 0.6866 C.2 1 UNL1 0.5895 13 C -1.8152 -0.3243 -2.3010 C.3 1 UNL1 0.0067 14 C -0.2114 -1.0723 0.7876 C.2 1 UNL1 -0.2916 15 C 0.8905 -1.3182 0.0674 C.2 1 UNL1 -0.0211 16 C 2.0430 -0.4597 0.1013 C.ar 1 UNL1 -0.2188 17 C 3.3954 -0.8534 0.0147 C.ar 1 UNL1 0.0923 18 C 2.0718 0.9657 0.2208 C.ar 1 UNL1 0.1146 19 C 0.9222 1.8615 0.2965 C.ar 1 UNL1 0.0008 20 C 4.0940 -2.0763 -0.1118 C.ar 1 UNL1 -0.1700 21 C 5.5247 0.3617 0.0627 C.ar 1 UNL1 0.0240 22 C 5.4634 -2.0618 -0.1507 C.ar 1 UNL1 -0.1137 23 C 6.1824 -0.8372 -0.0630 C.ar 1 UNL1 -0.2174 24 C 0.4051 2.2339 1.5392 C.ar 1 UNL1 -0.1328 25 C 0.3292 2.3171 -0.8833 C.ar 1 UNL1 -0.1320 26 C -0.7238 3.0476 1.5978 C.ar 1 UNL1 -0.1477 27 C -0.7973 3.1337 -0.8160 C.ar 1 UNL1 -0.1511 28 C -1.3263 3.4941 0.4225 C.ar 1 UNL1 -0.1443 29 H -1.7962 0.6217 0.2754 H 1 UNL1 0.1498 30 H -4.0479 1.7681 0.4780 H 1 UNL1 0.1368 31 H -3.5858 0.8138 1.8918 H 1 UNL1 0.1486 32 H -5.5863 -0.0505 -0.2981 H 1 UNL1 0.1369 33 H -5.9777 0.4022 1.3615 H 1 UNL1 0.1324 34 H -4.6735 -1.5312 2.2597 H 1 UNL1 0.1490 35 H -5.8750 -2.1106 1.0984 H 1 UNL1 0.1378 36 H -3.6104 -3.1800 0.7240 H 1 UNL1 0.1685 37 H -4.1516 -2.2595 -0.7112 H 1 UNL1 0.1325 38 H -3.1665 1.2837 -1.7349 H 1 UNL1 0.1437 39 H -3.9212 -0.3075 -1.7918 H 1 UNL1 0.1626 40 H -0.8648 0.1786 -2.0475 H 1 UNL1 0.1188 41 H -1.6967 -1.4193 -2.1841 H 1 UNL1 0.1525 42 H -0.2837 -0.2534 1.5015 H 1 UNL1 0.1762 43 H 0.9606 -2.1946 -0.5891 H 1 UNL1 0.1692 44 H -2.1854 0.7521 -3.9243 H 1 UNL1 0.3054 45 H 3.5167 -2.9997 -0.1712 H 1 UNL1 0.1845 46 H 6.0145 1.3380 0.1368 H 1 UNL1 0.1938 47 H 6.0289 -2.9893 -0.2483 H 1 UNL1 0.1652 48 H 7.2708 -0.8604 -0.0959 H 1 UNL1 0.1742 49 H 0.8885 1.8922 2.4542 H 1 UNL1 0.1630 50 H 0.7538 2.0392 -1.8474 H 1 UNL1 0.1621 51 H -1.1322 3.3385 2.5639 H 1 UNL1 0.1520 52 H -1.2600 3.4959 -1.7315 H 1 UNL1 0.1492 53 H -2.2065 4.1315 0.4723 H 1 UNL1 0.1471 @BOND 1 44 1 1 2 1 13 1 3 13 41 1 4 13 40 1 5 13 11 1 6 50 25 1 7 39 11 1 8 38 11 1 9 52 27 1 10 11 6 1 11 25 27 ar 12 25 19 ar 13 27 28 ar 14 37 10 1 15 43 15 1 16 32 8 1 17 47 22 1 18 45 20 1 19 22 20 ar 20 22 23 ar 21 20 17 ar 22 48 23 1 23 23 21 ar 24 17 4 ar 25 17 16 ar 26 6 29 1 27 6 3 1 28 6 7 1 29 21 4 ar 30 21 46 1 31 15 16 1 32 15 14 2 33 4 5 ar 34 16 18 ar 35 5 18 ar 36 18 19 1 37 19 24 ar 38 10 3 1 39 10 36 1 40 10 9 1 41 3 12 am 42 28 53 1 43 28 26 ar 44 30 7 1 45 12 14 1 46 12 2 2 47 8 7 1 48 8 9 1 49 8 33 1 50 14 42 1 51 7 31 1 52 35 9 1 53 9 34 1 54 24 26 ar 55 24 49 1 56 26 51 1