2931186 -OEChem-03192406093D 52 56 0 0 0 0 0 0 0999 V2000 -5.4055 -0.2471 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 0.4894 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -4.9240 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 4.8413 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 -4.9751 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 4.4416 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4033 -1.2360 -0.3718 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6753 -2.5351 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 -1.3954 -0.1134 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5571 -0.0089 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 -1.3260 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 1.1088 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 0.1215 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -1.3761 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 0.9984 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -2.5414 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 2.4625 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 -2.5963 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 0.1701 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 0.1943 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 2.0878 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.7640 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 3.5681 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 -3.7913 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 3.4519 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 0.3675 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 0.2936 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.3179 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.5595 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 0.7225 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -0.4032 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 1.9983 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 -0.2510 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 2.1503 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 1.0257 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.5496 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 2.5967 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 -2.6121 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 0.1128 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 0.1554 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 2.0088 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.3319 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.3671 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -0.3583 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 1.4212 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -4.7131 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -1.3877 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 5.4679 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 -5.6973 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 2.8815 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 3.1446 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9585 1.1827 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 46 1 0 0 0 0 4 23 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 27 1 0 0 0 0 19 39 1 0 0 0 0 20 28 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 2931186 > 0.8 > 1 38 13 44 54 6 27 3 51 11 49 40 50 21 17 46 16 25 4 37 28 42 35 22 45 8 52 43 19 14 2 48 10 41 47 33 24 29 26 18 32 31 23 7 5 30 36 15 39 12 53 34 9 20 > 49 1 -0.16 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.08 23 0.09 24 0.08 25 0.54 26 0.08 27 -0.15 28 -0.15 29 0.42 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 0.13 34 -0.15 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 46 0.45 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.52 8 -0.52 9 0.91 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 14 15 rings 6 11 14 16 18 22 24 rings 6 12 15 17 21 23 25 rings 6 13 19 20 26 27 28 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 002CB9F200000001 > 122.6467 > 71.191 > 10050765 1 18410573947046092794 100830 39 18411136922484338352 10319926 262 18342444968014381032 10411042 1 18050286170667908683 10580692 12 18410575046767989648 10595046 47 18262518221176031216 11103572 155 18337389341021472646 11524674 6 17060341867830008438 117089 54 17538008352088473163 12013929 94 18192998334646141078 12082328 90 18412542137558140940 12107183 9 18046898282566965514 12144600 37 18412829097397895006 12741549 16 17203333360192178107 12758862 11 18272926141908980817 12788726 201 18117576230415486823 13782708 43 17845087544589438722 13885169 127 18410855456566528016 13911987 19 16558746785173922109 14844126 61 18335704996628673795 14856354 85 18339646762245105199 14933364 13 18411418410894518632 15152005 290 18266457604078026741 15230672 131 18338513020261320954 15328829 1 17676204688819110837 15347591 1 18411982490719640416 15352257 5 18410856590665371070 15439362 3 18050848815271892015 15876981 60 18334859471791769117 15890870 6 18267300933770574585 16087824 20 18410008854947846047 19611394 137 18343022232761873512 20505436 4 17895752868936321505 21130935 74 18410008850183471490 21133410 127 17394730575487930165 21639891 77 18130789001200522409 21792961 116 17775289348689772480 21814621 53 18131342021663945312 23516275 137 17972333810925051178 23559900 14 18268421515557410401 24771293 8 17822854312340078132 3504750 166 18335417980252594790 394071 54 16081658876641261252 397830 11 18057877138525875672 4073 2 18408044022625132298 4098825 35 18410292485286210336 4144715 1 18412268358878189432 5028188 123 18335711542596462214 5265222 85 18413385449437881890 531348 171 18410013225789853722 57527293 21 17485653968381522543 58260988 114 16226630579736925217 5969126 39 18200023084138602989 6009941 240 18272088258509101128 6086070 43 16199567144342816930 6376802 90 18269844128984683053 6698420 124 17771928042875413721 6700243 42 17840625726430363717 68570916 9 18335142046622719212 9831232 110 18271253725638232630 9896288 288 18335145272179867731 99344 41 18410290282205734570 9981440 41 18263932026005519689 > 668.35 23.26 5.73 0.83 60.37 1.63 0.12 3 -0.73 -14.32 -0.17 0.22 -0.06 0.46 > 1502.328 > 350.5 > 2 5 10 $$$$