19653616 -OEChem-03282421343D 51 53 0 1 0 0 0 0 0999 V2000 -0.9465 0.9509 -0.4339 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -3.1923 -0.4071 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 1.3192 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -1.5705 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -2.9424 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -0.6903 0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -1.6908 -0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 -0.0091 0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7501 0.1165 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2793 1.2363 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 2.1509 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 -0.5882 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 -1.7833 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 0.7354 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.6232 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -0.5956 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 1.6742 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 1.1362 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 3.1538 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -1.7991 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 1.3389 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 1.3212 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 1.7263 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.7087 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 1.9112 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -2.7235 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -2.2717 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 -0.6013 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3194 -0.8121 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7663 0.4226 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1603 1.7325 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 0.8513 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 2.8557 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 2.7184 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 -1.5594 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 0.0814 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 0.1036 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.5681 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 3.4978 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 3.6405 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 3.5111 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.1979 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 1.1663 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 1.8829 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 1.8517 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 2.2120 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -3.3166 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -3.3297 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1911 -3.1296 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -1.6610 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 -1.6481 -0.5910 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 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 20 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 19653616 > 1 > 1 8 54 25 46 48 50 42 9 31 55 15 3 49 24 32 10 28 38 52 14 7 23 39 5 18 19 35 29 53 16 40 26 51 44 27 22 41 47 20 12 34 33 37 13 30 21 11 43 36 45 4 6 2 17 > 31 1 -0.08 11 0.28 12 0.3 13 0.5 14 -0.05 15 0.1 16 -0.09 17 -0.14 18 0.05 19 0.18 2 -0.38 20 0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.56 37 0.37 38 0.37 4 -0.43 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.73 7 -0.49 8 0.28 > 10 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 14 15 16 17 rings 5 3 8 9 10 11 rings 6 18 21 22 23 24 25 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 012BE3F000000001 > 71.7993 > 40.632 > 10006869 2 18201434749183327192 10411042 1 17834678193485603398 10906281 52 17896044402647096308 11089746 13 17561082535514349921 11135609 12 18188201023363475712 12422481 6 18260543424692337884 12788726 201 17632304428296985953 13140716 1 18339920429435475354 13533116 47 18272932682948570955 13878862 14 18339906143946994341 14466204 15 18338795735987350625 14790565 3 17976264856867281684 15081414 286 18340219539221024665 15238133 3 18114186383815490764 15420108 30 18271514403280976302 1601671 61 18336546122406925460 20511986 3 18201145629201597051 20642791 35 18410013196063159994 20739085 24 18408328791514646382 21033648 29 17701809097720725824 21279426 13 18263081029179156837 21298829 104 18342462517847481273 21421861 104 17895741929511979162 21792934 111 18337943494016169432 21859007 373 17897152538632591309 23559900 14 18408605837884066171 335352 9 18410575046030076910 3411729 13 18408040723757835586 34934 24 18411698811585657583 350125 39 18410012101156982422 4073 2 18041003993703851835 4093350 32 17561086873515409910 5104073 3 18411142458750054547 5385378 56 18341059540645838043 59755656 215 18410862049299071164 6086070 43 17418086667523861850 9995097 60 18408884014500122703 > 535.78 16.33 3.63 0.96 19.28 1.72 0.15 -5.9 1.89 -1.88 -0.34 -0.56 -0.28 0.26 > 1110.625 > 308 > 2 5 10 $$$$