3606819 -OEChem-04262405483D 55 58 0 0 0 0 0 0 0999 V2000 -3.5962 -3.1377 -0.3152 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9999 -1.6311 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2752 -1.8452 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6572 -2.0083 0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 0.8047 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 2.5915 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 2.2536 -0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -1.9484 -0.2262 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3100 1.7035 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 0.9148 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 1.3062 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.1169 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 1.5005 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 1.5365 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 0.4245 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 0.4339 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -0.9227 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 0.9344 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 1.4026 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 -1.2758 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1264 1.0495 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 0.1761 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -0.2896 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -1.1569 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2966 0.7784 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9081 -0.6569 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -1.8917 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 0.0439 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -1.2913 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9753 0.4167 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8025 -1.3325 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 2.7697 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 1.2362 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.1515 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 0.2545 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 1.8984 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 2.1546 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 0.4780 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 1.1112 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5698 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.5801 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 3.5646 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 2.4534 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 -2.3153 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8498 1.8483 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -1.6495 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 1.8146 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -2.9307 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3395 0.5710 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 1.1143 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8278 0.9375 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9608 -0.0593 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6499 -1.0183 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1044 -0.5007 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6284 -2.0514 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 26 2 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 18 2 0 0 0 0 8 17 1 0 0 0 0 9 10 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 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 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 CHG 2 1 -1 8 1 M END > 3606819 > 1 > 1 10 31 19 24 14 2 7 20 28 6 22 15 21 25 12 29 8 27 18 23 13 4 9 11 17 5 3 26 16 30 > 38 1 -0.52 12 0.37 13 0.37 14 -0.33 15 0.1 16 -0.15 17 0.13 18 0.23 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.05 23 0.09 24 -0.15 25 -0.15 26 0.42 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.06 31 0.28 4 -0.36 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 0.3 7 -0.71 8 0.91 9 0.18 > 7.2 > 12 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 6 7 14 16 18 rings 6 15 17 19 20 21 23 rings 6 22 24 25 27 28 29 rings 6 5 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0037092300000001 > 109.3708 > 60.98 > 10 15 16773794814527261392 10299344 5 18334860523599371844 10429389 143 12391522949708026331 10625338 86 14692568793462221266 106641 1 14189571949270919773 10674148 151 18113615681435505632 11135609 99 18341895212601230966 11456790 92 17917162671469619737 11524674 6 17489586770622766855 11719270 70 17989211442811290934 11991303 11 14129349519574019240 12498461 61 18343576343820506838 12592606 108 18410009961852202039 12741549 16 17131834275265286825 12758862 56 18335134328170719913 13248334 5 18119531187855377620 13540713 5 15696284504053506388 13673619 4 17967249793195067172 13685833 64 18408323276924448172 13885169 127 18410011001355918765 14251764 18 18202566198287922309 14347424 109 18271807968717076120 14420673 8 18407761452004467043 150020 25 11386373638039790078 15021287 119 17967542267820561797 15064986 96 17774729683980664798 15183329 4 18410300219667436561 15198563 99 15864059945412822487 15247644 1 17022904540644495162 15320294 125 18059851770803604918 15352257 5 18410572877778181438 15419008 91 18263060202857319636 15690457 1 18412261731679906266 15706992 2 10519703431868048975 1754911 235 7853572404988083883 18603816 31 17917138499172436903 18643901 69 17894911810642948390 19301679 30 17845098368513536948 20105231 36 17240772796290991035 2026 5 18335137557569966235 20721686 56 18336551525613447227 20982279 24 17314523728758094675 21102433 48 18130786820349588367 21150785 3 12612752419218673296 21267235 1 18333450941081659268 21792934 111 17775279465485157129 21792961 116 18408602575280894729 22224240 67 14045743725061150173 232437 2 18409167701954560106 23522609 53 18044689475625041316 23559900 14 18270392909894424521 23569917 315 18116719698527377547 23569943 247 17749945536459378291 23576562 1 13479715212470886483 249057 3 18334576858453175277 3004659 81 18334293184263305136 306946 40 14117523087513169001 3383291 50 18272091608631785847 4073 2 18116436040767309296 439807 62 18187083945419744174 44389302 135 18272647901639294418 54039377 194 18261114050406308542 559249 180 18411700980802617861 5758199 1 12103845657020531021 6138700 20 18408042918850016763 6438161 24 18409448085613932120 99344 41 18343585118507121511 9962374 69 18411694430950968508 999808 66 18041009466130068347 > 594.56 29.2 2.47 0.89 15.92 0.68 0.05 16.5 -5.67 0.45 0.19 0.06 -0.23 -0.51 > 1293.35 > 323.6 > 2 5 10 $$$$