68051369 -OEChem-03182423113D 65 69 0 0 0 0 0 0 0999 V2000 8.6469 1.2052 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 2.3418 1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -1.6955 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 2.7536 0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -1.7312 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -3.2942 1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5693 -0.0173 -1.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 1.2707 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.4977 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -0.0397 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 1.2039 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 2.0551 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 0.7600 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -2.1413 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 0.8138 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -1.3296 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 0.2602 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -0.4049 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7421 0.0223 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -0.1780 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2984 1.7991 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -2.6498 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6201 1.3907 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0444 -0.0121 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5389 2.0282 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -3.6126 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -0.9356 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 0.6511 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 0.3280 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -1.4060 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 1.4789 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 1.1214 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -0.6126 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4531 -1.3510 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9649 0.4251 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 2.8013 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6246 1.4229 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 1.0454 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 1.2009 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -1.0259 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 -0.2691 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.4746 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 3.4820 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4883 2.0588 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2511 1.3212 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1803 2.3239 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6713 1.0006 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9159 -2.5662 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7681 -0.4273 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1581 -0.6570 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8680 2.1193 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3287 3.0390 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -2.7318 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -4.5212 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 0.5967 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 0.7139 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -2.3917 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 2.1017 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -1.0306 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0078 -2.1055 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8293 -1.3493 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4029 -1.6592 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3477 0.4374 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6146 -0.2261 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0647 1.4493 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 31 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 5 53 1 0 0 0 0 6 14 2 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 25 1 0 0 0 0 8 31 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 68051369 > 1.2 > 1 21 41 43 29 44 69 7 45 37 50 19 66 30 73 27 48 64 54 24 31 60 26 51 14 10 55 40 57 9 34 8 61 12 16 17 42 39 74 67 62 56 49 63 59 46 2 53 22 71 52 20 72 15 47 13 58 28 6 32 33 38 18 36 3 65 5 23 70 11 25 4 35 68 > 48 1 -0.36 10 0.03 11 -0.14 12 0.41 13 -0.15 14 0.14 15 0.08 16 0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.55 22 -0.3 24 0.27 25 0.3 26 0.08 27 0.1 28 0.09 29 -0.15 3 0.33 30 -0.15 31 0.54 32 -0.15 33 -0.15 34 0.27 35 0.27 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.36 48 0.15 5 -0.6 53 0.4 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.81 8 -0.73 9 -0.06 > 9.8 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 7 cation 1 8 donor 3 3 6 14 cation 5 3 6 14 22 26 rings 6 1 4 11 12 15 21 rings 6 10 11 13 15 18 19 rings 6 27 28 29 30 32 33 rings 6 3 9 14 16 17 20 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 040E61A900000001 > 106.9958 > 71.195 > 10 15 17894352167814565641 10006869 2 18339357462655346340 10076449 9 15410896258680583241 10162869 55 18040998475445712783 10209105 3 9222969048943700856 10533779 47 11819275517145945725 10577160 183 12757150217408592833 10674148 151 8862942767211656389 11297750 10 16953651651215644606 11693224 71 17676203572349407715 12120059 9 15213024852132900705 12373685 5 17240198850710004907 12838862 33 18259700112180068453 13673619 4 12391510858594353187 14118638 360 18335703789526728409 14344974 52 17989204884232770541 14400156 96 17894914023173935798 15064986 96 13262661626389362297 15461852 350 17917713500882750245 1577012 14 18411134731866303639 15840311 113 18335704906218205974 1754911 235 18273496767585956101 1818759 1 11095884869426564701 18365409 1 18341613780358870927 20105231 36 12031786968504551037 20505436 4 18342172267324371526 21033648 29 16660926565522538487 21424621 283 18410860993101230090 21867018 265 16917063400155923245 24771293 8 18335425634792190557 24893992 56 18411980286593893842 25269216 80 17346305047453551343 3918712 181 18411135866597954904 395649 100 18410574033620587727 4073 2 17821740424871122203 4516262 110 18335137583360388358 45377200 153 16701731749033575063 4874694 18 17748828519194035587 5028188 123 17418093218704852453 5385378 56 18186523177462930674 54583773 228 18411416237883257279 5470011 282 16845576400295843893 5758199 1 18335706048636996666 6201320 215 13768192884734910567 6673363 416 17989210352565486945 9961470 85 18124032601449714088 9962374 69 18190736427778182235 > 678.66 35.58 2.93 1.39 47.8 1.69 -0.31 -23.17 -10.64 -3.4 1.52 -0.3 0.08 -1.58 > 1477.533 > 368.1 > 2 5 10 $$$$