@MOLECULE 6-[(6S)-2-(4-fluorophenyl)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-1,2,3-triid-3-yl]-2-(o-tolyl)pyridazin-1-ium-3-one 54 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 3.6227 -3.6157 0.1013 F 1 UNL1 -0.1689 2 O -5.9750 0.7317 2.1902 O.3 1 UNL1 -0.5395 3 O 2.3793 3.8365 -0.0553 O.2 1 UNL1 -0.4633 4 N -3.4781 -1.0074 -0.9829 N.ar 1 UNL1 -0.3134 5 N -3.7654 1.3428 -0.4653 N.2 1 UNL1 -0.4946 6 N -2.4958 -1.9451 -0.7519 N.ar 1 UNL1 -0.1679 7 N 0.6077 0.8438 0.3464 N.3 1 UNL1 -0.3046 8 N 1.6748 1.6873 -0.0343 N.am 1 UNL1 -0.3292 9 C -5.6384 -0.2591 0.0009 C.3 1 UNL1 -0.2278 10 C -4.8753 -1.3887 -0.7248 C.3 1 UNL1 -0.0812 11 C -5.2044 1.1206 -0.5549 C.3 1 UNL1 -0.1029 12 C -3.0065 0.3095 -0.5977 C.ar 1 UNL1 0.3515 13 C -1.5600 0.1511 -0.3944 C.ar 1 UNL1 -0.3056 14 C -5.3869 -0.3575 1.5173 C.3 1 UNL1 -0.0071 15 C -1.3649 -1.3126 -0.4940 C.ar 1 UNL1 0.0766 16 C -0.6515 1.1455 -0.1704 C.3 1 UNL1 0.2709 17 C -0.0827 -1.9956 -0.3618 C.ar 1 UNL1 -0.0682 18 C -0.9534 2.5724 -0.3102 C.2 1 UNL1 -0.0969 19 C 2.9501 1.1647 0.3876 C.ar 1 UNL1 0.0833 20 C 0.0253 3.4858 -0.2399 C.2 1 UNL1 -0.2110 21 C 0.2571 -2.6066 0.8493 C.ar 1 UNL1 -0.0857 22 C 0.8169 -1.9811 -1.4340 C.ar 1 UNL1 -0.0914 23 C 1.4323 3.0865 -0.0522 C.2 1 UNL1 0.5593 24 C 3.9805 1.1081 -0.5652 C.ar 1 UNL1 0.0614 25 C 1.5213 -3.1641 1.0164 C.ar 1 UNL1 -0.2267 26 C 2.0857 -2.5316 -1.2849 C.ar 1 UNL1 -0.2252 27 C 3.1318 0.6753 1.6853 C.ar 1 UNL1 -0.1667 28 C 2.4119 -3.1042 -0.0552 C.ar 1 UNL1 0.2142 29 C 5.1955 0.5290 -0.1882 C.ar 1 UNL1 -0.1783 30 C 3.7988 1.6545 -1.9357 C.3 1 UNL1 -0.4531 31 C 4.3468 0.0971 2.0336 C.ar 1 UNL1 -0.1561 32 C 5.3751 0.0205 1.0946 C.ar 1 UNL1 -0.1192 33 H -6.7322 -0.3806 -0.1823 H 1 UNL1 0.1638 34 H -5.3361 -1.5842 -1.7240 H 1 UNL1 0.1584 35 H -4.9322 -2.3458 -0.1594 H 1 UNL1 0.1603 36 H -5.5341 1.2217 -1.6149 H 1 UNL1 0.1516 37 H -5.7020 1.9464 0.0040 H 1 UNL1 0.1591 38 H -4.3096 -0.4039 1.7565 H 1 UNL1 0.1252 39 H -5.9009 -1.2317 1.9598 H 1 UNL1 0.1420 40 H 0.9123 -0.1423 0.3362 H 1 UNL1 0.3219 41 H -2.0086 2.8421 -0.4722 H 1 UNL1 0.2187 42 H -5.4688 1.5522 2.0064 H 1 UNL1 0.3195 43 H -0.1438 4.5604 -0.3222 H 1 UNL1 0.1907 44 H -0.4717 -2.6417 1.6616 H 1 UNL1 0.1715 45 H 0.5192 -1.5329 -2.3846 H 1 UNL1 0.1733 46 H 1.8027 -3.6333 1.9577 H 1 UNL1 0.1786 47 H 2.8011 -2.5139 -2.1059 H 1 UNL1 0.1798 48 H 2.3275 0.7510 2.4177 H 1 UNL1 0.1705 49 H 6.0096 0.4737 -0.9099 H 1 UNL1 0.1612 50 H 2.8668 1.2996 -2.4014 H 1 UNL1 0.1672 51 H 3.7324 2.7587 -1.9021 H 1 UNL1 0.1837 52 H 4.6233 1.4004 -2.6134 H 1 UNL1 0.1565 53 H 4.4951 -0.2925 3.0391 H 1 UNL1 0.1587 54 H 6.3245 -0.4393 1.3676 H 1 UNL1 0.1553 @BOND 1 52 30 1 2 50 30 1 3 45 22 1 4 47 26 1 5 30 51 1 6 30 24 1 7 34 10 1 8 36 11 1 9 22 26 ar 10 22 17 ar 11 26 28 ar 12 4 6 ar 13 4 10 1 14 4 12 ar 15 49 29 1 16 6 15 ar 17 10 35 1 18 10 9 1 19 12 5 2 20 12 13 ar 21 24 29 ar 22 24 19 ar 23 11 5 1 24 11 9 1 25 11 37 1 26 15 13 ar 27 15 17 1 28 41 18 1 29 13 16 1 30 17 21 ar 31 43 20 1 32 18 20 2 33 18 16 1 34 20 23 1 35 29 32 ar 36 33 9 1 37 16 7 1 38 3 23 2 39 28 1 1 40 28 25 ar 41 23 8 am 42 8 7 1 43 8 19 1 44 9 14 1 45 40 7 1 46 19 27 ar 47 21 25 ar 48 21 44 1 49 25 46 1 50 32 54 1 51 32 31 ar 52 14 38 1 53 14 39 1 54 14 2 1 55 27 31 ar 56 27 48 1 57 42 2 1 58 31 53 1