14048865 -OEChem-05042403433D 38 41 0 0 0 0 0 0 0999 V2000 -2.7668 1.1238 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -4.3374 0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 -3.1532 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 4.5948 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 5.4472 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -2.1307 -0.8979 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7932 -1.5419 -2.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -1.6801 -1.1903 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1736 0.0727 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.7984 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 1.4140 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.2261 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 1.9648 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -0.4580 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -2.1948 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 2.3682 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -1.0126 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 3.2826 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -0.8117 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.5985 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -2.9858 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -2.3946 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 3.6915 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 4.2432 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -1.3155 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.1025 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -1.4610 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.6836 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 2.0113 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -0.5455 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 3.6912 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -0.6905 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -0.3237 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -1.2157 3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -1.8499 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.5695 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -4.0864 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 5.4833 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 36 1 0 0 0 0 3 22 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 38 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 14048865 > 0.6 > 2 1 > 37 1 -0.16 10 0.03 12 0.08 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.09 24 0.54 25 0.13 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 -0.06 > 2 > 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 1 9 10 11 12 13 rings 6 10 12 15 17 21 22 rings 6 11 13 16 18 23 24 rings 6 14 19 20 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 00D65E6100000002 > 91.693 > 61.039 > 10165383 225 17552089398014425296 10319926 262 17979883088221478714 10411042 1 18409722997696557035 107951 10 17693945094031860343 1100329 8 18409720743482135817 11049842 53 17401201171663057618 11488393 25 17760380185354129538 11578080 2 17098580666077291028 11640471 11 17317345912305636420 12160290 23 17913187794341353865 12173636 292 17761482600163473956 12553582 1 18408601457403001027 12788726 201 18188494549327498187 13009979 54 17751907043871444802 13140716 1 18337378388706720273 13761468 95 17030238081875842046 138480 1 15241157643055332441 13911987 19 17901943037649122253 14022347 108 18409441484207448795 14114211 68 16972254167406232740 14251757 5 18337116644113123302 14508225 48 18413100676173811639 14790565 3 18123196697259891369 14955137 171 18263669341088625443 15297060 5 17476928952726032344 15324884 4 17845352393958483306 15475509 8 18271535200150387703 15664445 248 18123193665048708356 15842332 3 17606396545622564026 15927050 60 16535947673048718576 15961568 22 18265605658511940504 16728300 4 17178789064556566968 16752209 62 18191578653662887235 17818456 19 17685759238996614298 1813 80 18341613758382477643 19591789 44 17691685580952679019 20101258 96 18337405893033263914 20505436 4 17319596578321613930 20567600 347 17253144740595329034 20600515 1 18268971172729332673 20905425 154 18338230582879398948 21033650 10 18046370560474051230 23366157 5 17898843819254232209 23557571 272 18270951363696834890 23559900 14 18268706276384802567 23598288 3 17971479489819906546 255183 451 18199475552596385999 3091708 16 10072275827992899289 3178227 256 18336834070801645825 350125 39 16682031437382215529 38695281 34 17115790471040996591 4280585 95 18410850006015944834 6138700 20 17903917004876780568 6442390 28 17693376638105016593 6700243 42 17843154474752406678 7364860 26 17977660141232559139 81228 2 18270670979198751147 9981440 41 17472135077100712632 > 509.58 7.2 6.49 1.28 4.19 8.22 0.06 -8.93 -2.04 -4.32 -0.53 2.03 -0.75 0.67 > 1151.806 > 265.6 > 2 5 10 $$$$