154735160 -OEChem-12282222343D 37 42 0 0 0 0 0 0 0999 V2000 -0.0307 0.5201 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.8328 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 0.9228 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -0.2443 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -1.3474 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 1.0346 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.2355 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -0.0685 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 2.1411 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 -0.0117 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -2.6144 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 2.3017 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -2.4538 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 0.9411 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 2.1438 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -1.5932 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 1.2805 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 -2.7316 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 2.4188 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -2.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 3.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -3.5019 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 3.2032 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -3.3891 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 0.9830 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 3.0841 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -1.7238 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 1.4110 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -1.2961 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -3.7208 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 3.4079 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -3.4057 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 3.5363 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 4.2885 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 3.5364 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 154735160 > 0.6 > 1 > 30 1 -0.06 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.06 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 5 0.03 6 0.03 7 0.03 > 0 > 6 5 1 2 3 4 5 rings 5 1 2 6 7 8 rings 6 3 4 9 10 15 16 rings 6 4 5 9 12 17 20 rings 6 6 8 11 13 18 21 rings 6 7 8 11 14 19 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 0939123800000001 > 104.6868 > 31.125 > 10074138 170 14221075826540276771 10608611 8 18410573989504447209 10616163 171 18411983597839871615 10863032 1 18412262822132165924 10967382 1 18410573959587538084 1100329 8 18194402178032180065 11471102 20 18410569608674787166 11578080 2 17241587456348857318 11680986 33 18411136913651174073 116883 192 17981328885380820246 12107183 9 18050568434899938643 12403259 226 18409726270435022325 12553582 1 18049152277135903146 12633257 1 18265613191092793075 12839892 36 18266721636716710330 13140716 1 18338507544108712690 138480 1 18410575123540032228 13911987 19 17398663992456850037 13944108 23 16313000159625047981 14178342 30 18338502097910898392 14223421 5 18410574023821981067 14341114 176 18411707569018608481 14790565 3 18192719075582879100 14866123 147 16901311465389479810 15042514 8 17040068742225771498 15196674 1 18410573980856483846 15375462 6 18338517572255922935 15442244 35 18338797810292634322 15536298 74 18412825780897087362 15927050 60 16033530271326194927 16728300 4 16163546868096286347 16945 1 18410856576830221255 17492 89 18410293626972635539 17804303 29 18338521837285165439 1813 80 17168147849193259047 19591789 44 16827003157953264402 19930381 70 18050002495897581857 200 152 18131063853448171823 20510252 161 18342178869205050201 20691752 17 17313104137810195610 20739085 24 17762086262096654625 20905425 154 18341618147891346964 21065198 57 18410855417220699875 21267235 1 18410864247647651814 21501502 16 18410293613997179311 21792934 111 18411130356248989315 21859007 373 17462263756275285869 221490 88 18408891745383382722 23184049 29 18411704270262172655 23227448 37 18411697673582692325 2334 1 18338799047206240263 23366157 5 18113901567870759574 23559900 14 18342171121036744106 238 59 16960375117110255293 2748010 2 18050848814649419308 2871803 45 18338232781675593407 335352 9 18266740186195171455 34934 24 18337947883831441898 350125 39 18410859892608498209 4214541 1 18410855425863531363 4280585 95 17910125612189664822 4409770 3 17321250222187473844 46194498 28 17103655080477152807 474 4 17676775369856083500 5104073 3 18410855451564666875 6823239 73 18201168646284972486 7097593 13 18409730633963149676 7364860 26 18411418431915174178 7832392 63 18339078190232058496 9709674 26 18410578391951972831 9981440 41 17903354058912151104 > 473.33 8.18 3.73 0.62 1.22 0.56 0 -0.9 0 -0.57 0 0 0 0 > 1136.237 > 218.5 > 2 5 10 $$$$