17178488 -OEChem-04192421583D 52 54 0 0 0 0 0 0 0999 V2000 3.5825 2.0892 0.1258 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 2.8181 -1.6379 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.0034 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -2.7995 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -0.6621 0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7443 -0.8569 0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8691 1.4208 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 0.6255 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 1.2448 -0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 -0.1669 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 -0.9354 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 1.1924 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.0536 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3816 2.0986 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 1.3252 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -0.4802 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 0.5824 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 -1.8509 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 1.5192 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -3.3234 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -3.2743 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 0.2197 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.2636 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 -0.9125 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 1.4807 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 0.3456 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -0.8715 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 1.5218 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2012 0.3886 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1731 -0.9457 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5768 -0.0051 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3711 -0.7704 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -1.3418 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 -1.7825 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 1.0282 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4967 1.6961 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 2.9478 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 2.4996 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.2451 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -3.6963 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -3.9845 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 1.8833 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -2.6125 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -2.8732 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -4.2712 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -1.8706 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 2.4251 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 -1.8120 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 2.4813 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5910 -0.3593 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5678 -0.6000 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4497 -1.9943 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 29 2 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 17178488 > 1 > 1 23 37 39 42 16 4 18 45 5 7 26 31 20 11 44 24 15 12 28 22 21 25 41 34 40 6 14 29 33 32 27 8 3 2 17 35 30 10 13 38 9 43 19 36 > 33 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.43 30 0.28 39 0.37 4 -0.57 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.49 9 -0.49 > 10.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 23 24 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 01061F7800000001 > 85.5324 > 45.765 > 10050765 1 18123753049915945721 10165383 225 18342736347845208272 10411042 1 17907297655720076946 10580692 12 18410576155555731049 10835480 77 18338230454531436261 11719270 70 18342173354472686834 11828532 37 16588604114042011801 12516196 113 18409165511031206784 12838862 33 18341314657154960840 13402501 40 18333731312837090512 13533116 47 18343581820082540361 1361 2 18410293605449878090 13811026 1 18334579048781124771 14117953 113 18409453583367250508 14251764 18 18408887347616452833 14251764 46 18333448759887106544 15183329 4 18335702723836775697 15297060 5 17274819181649948055 15840311 113 18260270772507011292 15849732 13 18409166631774643125 15927050 60 17762904668837645932 16120349 18 18410289254658822957 16990366 60 17907865003177080638 16992610 120 18337402651684000548 18335252 98 18410015451379335499 18365409 1 18128815429252682303 18608769 82 18339642343272545899 20771845 140 16702016436582356734 20771845 171 17676779695795849758 21033648 29 18128524046028609968 21197605 99 18410857672263841655 21344244 181 17560813096049132734 22224240 67 18272085015713704184 23559900 14 18337387261782366105 3178227 256 18410571799804641784 335352 9 18114184163306595892 34797466 226 17775291559811829597 4073 2 18113623429530094963 4325135 7 18412262844050276431 4340502 62 18201999937204645236 58260988 647 16485870008535503726 59521120 56 17203037608059289135 99344 41 18411138031249993287 9962374 69 18261671597391136971 > 585.78 23.58 3.08 0.91 29.34 1.85 -0.29 -3.01 5.27 -2.67 -1.15 -0.29 0.01 0.33 > 1221.976 > 334.3 > 2 5 10 $$$$