5329102 -OEChem-04262412483D 56 58 0 0 0 0 0 0 0999 V2000 7.3421 -1.9332 2.0237 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 1.7851 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 1.2214 -1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 -0.7407 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.7829 0.9513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -0.4445 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 0.6024 -1.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 -0.4874 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.9254 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -0.0763 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.4914 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -0.7178 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.0648 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8331 -0.4842 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9840 -2.1164 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 0.8201 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 0.0935 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.0047 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -0.3695 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -1.4640 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -0.0357 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 3.4047 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 0.7243 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7189 0.9391 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3720 -2.3738 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -1.0109 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.3230 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.3116 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.9709 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 0.5541 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 -1.1165 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -1.7599 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 -0.0902 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 2.4355 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8534 -0.5770 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7276 -1.1895 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 -2.3050 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -2.8521 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.4713 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -1.1951 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -2.1027 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -1.8985 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.5137 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 4.0203 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 3.9310 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 3.3290 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6012 1.1790 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6768 1.6690 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 1.0794 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1279 -2.4792 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 -1.5838 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 -3.3160 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 0.9284 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -1.2785 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -0.0603 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -1.2163 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > 5329102 > 1 > 3 23 14 32 15 35 36 13 20 17 38 34 29 37 11 41 39 8 5 33 10 1 16 30 9 2 4 40 22 7 6 28 12 24 18 26 27 31 19 25 21 > 34 1 -0.19 10 -0.18 11 -0.2 12 0.3 13 -0.33 14 0.27 15 0.27 16 0.72 17 -0.01 18 -0.11 19 0.03 2 -0.57 20 0.18 21 0.12 22 0.18 23 0.62 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.57 34 0.27 39 0.15 4 -0.81 40 0.37 5 0.03 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.55 8 0.27 9 -0.09 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 1 7 donor 5 5 9 10 11 13 rings 5 7 17 19 21 23 rings 6 19 21 26 27 28 29 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 005150CE00000003 > 67.3697 > 50.835 > 10 15 14620793807845153434 10299344 5 18261115179835209019 11297750 10 11525465161715668841 11386260 185 14851614284656013006 11963148 33 18341888602236366335 12035758 1 17060611214082227294 12166972 35 18113620092836696276 12236239 1 18114744837734452192 13673619 4 18410571808310401037 13862211 1 18413387657293372491 14068700 675 18410576192833960316 14294032 229 18125175843917468385 150020 25 15140680302529163619 15003188 100 15140968378474749068 15131766 46 13900469712233545466 15183329 4 17095518500487427307 15301273 46 17060341799120482763 21150785 3 17676491653206981766 21267235 1 18413390938242120320 21315759 40 18407762547347721615 21521239 73 17312819373236748218 21792934 111 18202557376378000761 21792961 116 18261384500117730157 221357 26 16370440056013813412 22224240 67 15267340716947589901 22956985 138 17907581325267054822 23035841 295 18409167718939425827 23522609 53 18193305020933686381 23559900 14 17096093600634505193 23569917 315 18188772730930359418 23576562 1 15648179780508506935 249057 3 16805608104669976795 3004659 81 18187080680526914610 3383291 50 17774722060841176903 4098825 35 17168137889427992853 4169191 19 11312062041556035723 4340502 62 14405189481927764900 439807 62 18187082858328690691 5219985 9 18410293618862372049 5283156 175 18186522085564862409 57527293 21 16987696010207978022 59682541 52 15647323122708980634 > 557.87 24.61 2.27 1.46 21.1 1.12 0.03 -17.06 -3.59 2.97 -0.23 -1.76 -0.08 -2.6 > 1194.901 > 314.6 > 2 5 10 $$$$