71242762 -OEChem-05102419233D 59 62 0 1 0 0 0 0 0999 V2000 0.3240 -3.1535 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.4855 2.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -0.6272 3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 2.0188 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 0.6497 2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 0.6170 -2.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 2.0056 1.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 3.4156 -1.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -0.7976 -0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 3.4335 -0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 -1.4426 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5264 -1.0467 -0.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6526 -2.0443 -0.3056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7861 -0.3378 1.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8918 -0.9628 -0.9138 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8503 -1.5956 -0.9433 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7584 -0.4546 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -0.4954 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.1017 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -0.5733 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.3837 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 0.1168 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 0.2345 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 1.4552 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -2.9466 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 -0.4610 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 1.1553 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 -0.3855 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -2.0394 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 2.8575 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 0.4516 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0526 1.2595 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -1.3070 -2.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -2.2914 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -0.2105 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -2.4586 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.6857 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 -1.7219 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -2.9562 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -3.7576 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -3.1989 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -3.8407 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 0.2409 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -1.0698 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 0.6322 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -0.3533 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -2.2048 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -2.9171 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 -1.9912 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 2.9168 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.5498 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 0.5209 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8657 1.9731 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -1.0789 -3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -2.3728 -2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -1.1190 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 2.5627 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 2.9310 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 4.3986 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 52 1 0 0 0 0 6 21 2 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 24 30 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 31 1 0 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 71242762 > 0.8 > 2 1 4 3 9 7 6 8 10 5 > 40 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.14 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.14 27 0.08 28 0.27 29 0.27 3 -0.57 30 0.62 31 -0.15 32 -0.15 33 0.14 4 -0.53 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.15 52 0.45 53 0.15 57 0.45 58 0.37 59 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.6 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 24 rings 6 12 16 17 20 22 23 rings 6 20 23 26 27 31 32 rings > 33 > 3 > 3 > 0 > 0 > 0 > 1 > 420 > 043F140A00000002 > 115.557 > 81.437 > 10165383 225 16371307553049420457 10366900 7 16443339858873687159 10930396 42 18192401179831281034 11595378 159 11674877797324897077 11640471 11 17898549111330243251 11828532 37 16988262280187074101 12156800 1 14225525193219454925 12166972 35 18271800224716383543 12363563 72 15626229021836042507 13134695 92 17606092053520124290 13224815 77 18040990782874481159 13544653 18 12319464251035061358 13583140 156 17530673317346112195 14341114 328 7853563617442817526 14713325 29 17252045203825529192 15238133 3 17387394771023412609 17349148 13 18131348600715591631 17980427 23 17913457359416282368 18981168 100 16734111326160466160 19862831 5 17989486312223394607 20691752 17 18339348695662010834 21033648 29 16225760822599252437 21033650 10 17487923136346327956 21756936 100 16081657789386540606 21781051 124 18272930562332602927 22907989 373 18127412470022263375 23419403 2 14146522074291654554 23559900 14 16773499023891517755 238 59 18260833734474999833 3052486 1 18120077404230188620 3797600 57 12829490372021081436 474 4 18334285492398650125 495365 180 16082185469184447751 513202 73 17324050678119498858 5252454 2 16660364775162444049 57527295 17 17895483639085444214 5895379 119 18131072627560462076 6086070 43 17603853525160917815 9709674 26 17416666111781536499 9981440 41 17615688870481518320 > 622.21 9.24 3.01 2.57 3.41 1.06 -0.54 0.23 4.53 -1.05 0.73 0.2 0.32 -1.78 > 1373.448 > 330 > 2 5 10 $$$$