199472 -OEChem-04232413273D 51 54 0 1 0 0 0 0 0999 V2000 2.8809 -0.7607 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 0.5813 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 4.0522 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 1.3077 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -4.2677 2.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -4.6123 -2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 2.3145 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -5.6811 0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1878 -0.8059 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 3.8951 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 1.5451 -0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 0.4809 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4677 -0.6275 -0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5096 1.8137 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 1.6678 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -1.9806 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 0.4097 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 2.8059 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 0.2895 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -2.6859 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -2.5123 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 2.6851 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 1.4268 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.5436 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -3.7558 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.9295 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 -4.4644 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 1.5439 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 2.7298 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.3582 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.3585 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 2.7300 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 1.5444 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 0.2654 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.3914 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 2.5664 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 2.2029 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -0.6915 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -2.2700 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -1.9702 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 3.5721 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.7116 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 2.1934 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 3.6532 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -0.5779 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -3.6401 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -4.0897 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -5.8886 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1212 -0.6217 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 4.6093 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9903 2.4516 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 33 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > 199472 > 0.8 > 1 70 36 44 34 52 37 49 75 38 51 60 8 77 31 42 19 76 67 21 65 22 6 50 17 27 39 48 40 9 13 26 18 33 10 68 72 32 66 54 25 53 64 3 46 73 69 45 14 58 59 55 23 30 61 15 12 7 62 56 11 2 43 71 24 41 74 63 28 35 57 29 20 4 5 47 16 > 47 1 -0.36 10 -0.53 11 -0.53 12 0.28 13 0.42 14 0.14 15 -0.14 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.63 25 0.08 26 0.08 27 0.08 28 0.09 29 -0.15 3 -0.53 30 -0.15 31 0.08 32 0.08 33 0.08 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.53 > 4.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 17 rings 6 15 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 28 29 30 31 32 33 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 1000 > 00030B3000000001 > 98.4271 > 71.101 > 10032420 55 18057864996553336701 10090160 65 18412261701304424949 10119406 146 18341060670623566622 10675989 125 17832706769236714633 1100329 8 18337103485119844610 11135926 11 18338230441345828069 11421498 54 17559965320310844921 11719270 70 18339353055175167904 11991303 11 18261682583395247806 12107183 9 17117201694965009465 12156800 1 17910926335046513578 12293681 160 17917714586761085456 12788726 201 17976808015315828586 13150687 139 18341899571734736310 13692114 37 18201142365052780542 138480 1 17690281512782850631 14190465 44 18195799885878988240 14675020 138 18270381820225517672 14790565 3 18411700997560831845 15131766 46 15721664574713599596 15250474 111 18198326374672894357 15400415 2 18410856530066570845 15484559 13 18268999687228220510 15664445 248 17908992002046028166 15927050 60 18410012144081190926 16728300 4 17172621599462587008 16993438 75 18194404630575037770 17138139 8 17844505873100018845 18365409 1 18266178516712002855 18681886 176 18269547252746119218 19301676 85 18125180255745609246 19319366 153 18341605997898280615 20028762 73 18127971897997182374 20197701 30 18410293618503266668 21033648 29 18411695521768245328 21049683 118 18267279071789952632 21133410 52 18050824659775933131 21133410 62 18118097360737403055 21133410 90 16626044812766882123 21641784 216 17256264055511150180 21796203 349 17186478666607907507 23559900 14 17769366133289634633 23576562 1 18045233880183706140 23929065 36 17839160146471676824 335352 9 18411705379514235444 3493558 16 17104804116454401276 38695281 34 18410575067504510145 4058900 60 18335991873883237489 4258327 124 17751656574527413956 4409770 3 18265902547377216259 59755656 520 18409161143238793332 613672 6 16895091536933304591 9658208 31 18271237339646843112 9981440 41 18335425664349942713 > 614.56 12.45 7.12 1.18 1.2 10.24 0.28 -17.49 -2.79 1.88 0.92 0.21 1.56 -0.74 > 1370.405 > 323.8 > 2 5 10 $$$$