54644048 -OEChem-05032423543D 62 65 0 1 0 0 0 0 0999 V2000 -1.0059 -2.0312 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 0.7024 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -1.3887 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 1.7923 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -1.0079 -0.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 -1.6403 0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 0.0579 -0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -1.9077 -0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -0.7531 -0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -1.8672 -0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7752 -2.6095 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2537 -2.5262 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -1.1425 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8788 -3.3985 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -3.5164 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 0.1606 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -2.7474 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -0.8277 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -0.3106 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 0.2351 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 0.4982 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6256 1.6208 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 1.3933 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 0.0375 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 2.5465 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 2.0491 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 1.8278 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 0.4720 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 1.3671 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 3.9005 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 3.4030 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 4.3288 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7294 1.2818 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -2.6803 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 -1.8162 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -3.1354 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -1.7647 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -0.8859 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -3.7998 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -4.2522 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 -3.9821 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 -4.3250 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 0.0096 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 0.8914 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -0.4556 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 -2.2806 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -3.3940 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 1.5274 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 0.0863 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 0.4361 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 1.7601 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -0.6550 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 2.2621 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 1.3496 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 2.5253 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6537 0.0757 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 4.6219 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5516 3.7369 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5062 5.3830 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7240 1.7240 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8657 0.1959 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1362 1.5905 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644048 > 1 > 1 33 58 10 94 62 56 59 88 13 86 30 49 31 9 8 82 76 53 91 19 66 24 87 23 5 83 44 48 60 92 36 3 12 77 14 73 4 15 17 85 26 67 93 35 37 51 75 50 55 6 61 11 78 79 40 52 90 2 29 28 69 71 57 22 39 7 64 45 63 25 89 72 43 74 20 34 65 80 47 84 70 81 68 32 41 27 21 38 16 54 46 18 42 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CD5000000001 > 86.9171 > 55.879 > 10280341 67 18410566254322043140 10533779 1 18263074432374011469 10675989 125 17616540558617799753 11135609 201 18337401427375136851 11181472 205 18186806890449652188 11475781 23 18341621382370966900 11477941 20 18130216177745080399 11720765 8 17333097421634200807 12124843 1 17915732073635340133 12133447 93 18337686269511547948 12888983 3 17987785445361869776 12895837 130 18341891867027383893 13726171 33 18268437845988330553 13782708 43 8862937247698587022 14040221 275 16372117803167709892 14294032 229 18410849971803783124 14904525 67 18198901616813070136 15021287 119 15936410082384420638 15604295 49 18127405869022202056 15803439 3 16774072943386787687 16067689 68 14779559989078946465 16728433 281 18196959737201593020 16994733 274 18335700524977180272 19053607 189 18269545045090659753 19304671 126 17700708255128049365 21859007 373 18201152243678015008 21867018 265 10447933893161044240 22033318 11 17749392555568506052 22122407 14 17969236692626951276 22899556 105 9799111024664207802 23522609 53 17096951229148583446 23569914 2 17128698510414096320 249057 25 17313679268386347367 2748736 6 18337669711795338773 2838139 119 18340768233903417798 3525247 154 18059289868665013657 393628 179 18271515455542656369 393628 194 18409731729914047189 397638 5 18341604907409253680 4144715 1 18188788221969728898 437795 83 17632301154946441440 44555599 121 18041004002947875244 44802255 64 17775284993092243151 5776283 40 18343298146626536593 636775 72 18411136965323267544 636775 8 8430321264536557912 9555976 147 17605292845958737622 99344 41 18408040689382311804 999808 66 12468628448441157874 > 630.74 27.18 4.87 1.34 50.19 1.07 -0.05 31.05 3.4 -11 -0.29 0.84 -0.09 1.19 > 1342.059 > 349.2 > 2 5 10 $$$$