53316305 -OEChem-04252413313D 55 57 0 1 0 0 0 0 0999 V2000 5.0246 2.3847 -0.2353 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 0.6622 -0.2841 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 1.6072 1.6107 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 -0.8740 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 0.2255 2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -1.7433 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -0.7389 -1.5933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -1.9738 -1.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -0.1615 -0.7624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5448 -1.4754 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -0.7199 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -2.3482 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -1.4472 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 1.3577 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.4205 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -2.1006 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 -0.3866 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 2.1196 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 1.9884 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -1.7649 -3.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -1.8368 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -0.1439 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -0.9765 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 0.7164 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 0.3003 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 3.5124 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 3.3810 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -2.8781 -3.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 4.1430 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 1.2207 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 -0.6286 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -0.4489 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -3.3244 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -2.5705 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.6090 3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -2.0299 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -3.1714 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.6952 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 1.6432 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 1.4217 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -1.7814 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -0.7846 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -2.8310 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 0.1938 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -1.3204 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 1.7090 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 4.1056 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 3.8722 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -3.8576 -3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -2.8901 -3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -2.7464 -5.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 5.2273 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1414 -1.1016 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2786 0.4478 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 -1.0685 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 27 2 0 0 0 0 19 40 1 0 0 0 0 20 28 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 53316305 > 1 > 11 4 1 18 17 23 15 8 22 16 21 13 2 7 20 9 12 19 5 10 6 14 3 > 40 1 -0.34 10 -0.04 11 -0.12 12 0.51 13 0.55 14 -0.14 15 -0.14 16 0.14 17 0.71 18 -0.15 19 -0.15 2 -0.34 20 0.37 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.28 38 0.4 39 0.15 4 -0.43 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 6 -0.52 7 -0.7 8 -0.82 9 0.53 > 8.4 > 6 1 5 acceptor 1 8 donor 4 6 7 8 13 cation 6 14 18 19 26 27 29 rings 6 15 21 22 23 24 25 rings 6 6 7 9 10 11 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AD10000000B > 83.9313 > 30.447 > 10165383 225 17560807649054290542 10369192 42 17775574151485337857 10670039 82 18041289790261304380 11221954 11 18123461683481729421 11578080 2 17630621016150024809 12107698 1 18337387141417435650 12788726 201 18113328717807140905 12930653 34 18114742620824510939 13402501 40 18335138712910439648 13583140 156 17981047414499357727 14279260 333 18187920652752276346 14840074 17 18271803566565002021 15163728 17 17845371055122055325 17980427 23 18198915893109879351 20600515 1 17822872956254409223 21033648 29 17603585201527211043 21756936 100 18335125506660996328 21864079 5 18263066761265949474 23559900 14 17829883235607451259 392239 28 17895199942950921329 5081480 168 17343527526188672700 5104073 3 17895748483526370144 5252454 2 17989196080050882794 57527293 21 18201439130588247447 57527585 21 17914033336280410133 59444896 2 16545261601508724191 5951187 136 16971377848328523269 59755656 520 16773798116644708918 6004065 56 18188214333799695611 7288768 16 17822283540258875040 > 589.46 10.74 4 2.67 9.43 3.79 -2.43 5.51 5.25 -2.04 -1.61 -0.76 -2.76 2.4 > 1260.998 > 327.2 > 2 5 10 $$$$