7405808 -OEChem-03282419273D 47 51 0 1 0 0 0 0 0999 V2000 2.9816 -2.8486 -0.6806 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -1.2375 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -0.2096 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 1.5028 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 0.4824 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 -0.5449 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -0.7166 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7548 0.7308 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0036 0.1680 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8524 0.2954 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 -0.0995 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 1.8605 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6394 2.1220 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -0.1643 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 0.7435 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 1.9804 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -1.4865 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 0.3582 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -0.9717 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -1.8865 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -1.4058 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -2.6951 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 -1.1976 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 0.5944 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 0.8341 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 1.9505 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 1.5823 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2740 0.2590 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 1.7985 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6832 0.8526 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0185 -0.8316 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7274 -0.6144 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4289 1.0630 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 2.5814 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 2.7358 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 2.6003 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 2.9813 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 1.2499 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 1.8110 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 -2.2221 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.0900 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.9238 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -3.5404 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -1.3930 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5293 2.9162 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1490 2.2037 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0516 -0.4546 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 7405808 > 0.8 > 5 54 37 35 70 32 59 67 61 63 41 24 64 48 29 28 62 53 66 57 51 23 55 10 74 20 30 39 60 33 43 42 56 21 22 44 46 36 58 26 50 31 34 16 65 25 49 9 68 47 52 71 40 11 72 14 69 19 12 73 18 75 13 8 3 7 15 17 4 1 6 27 45 2 38 > 40 1 -0.08 10 -0.2 11 0.63 12 0.3 13 0.14 14 0.12 15 -0.14 17 -0.15 18 -0.15 19 0.05 2 -0.57 20 -0.15 21 0.17 22 -0.11 23 0.44 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 29 0.1 3 -0.28 30 0.1 31 0.1 32 0.1 33 0.1 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.57 7 -0.49 8 -0.1 9 -0.2 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 21 22 23 rings 5 3 25 26 27 28 rings 5 5 12 13 14 15 rings 6 14 15 17 18 19 20 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 007100F000000005 > 67.0947 > 40.683 > 10 15 18260266352125722898 10165383 225 18272933838664038674 10411042 1 17766566755892262206 106641 1 17749392584941771193 10674148 151 10879994648863483207 10835480 77 18336260125346805493 11408170 108 13912592815487657392 11409948 8 18335990878289303299 12838862 33 18271229591425503712 13073987 5 17749949951727896995 13402501 40 18411697691042623220 13914758 101 13840261460497467247 14257110 125 18412543202498786620 14394314 77 18058458620821302241 14849402 71 18131636690680664081 14933364 13 18410293619099261712 15183329 4 10663824065777826637 15289351 153 18341043001153834648 15728490 51 18201437017622392111 15840311 113 17895199939843234612 18335252 98 18412830196693654163 18608769 82 18411418448952703211 19302320 297 18335415829730221200 19611394 137 18041853929029019433 20281389 69 18334856113327153392 21033648 29 17677896734267009869 21033650 10 14189586208394096355 21150785 3 15339122342315155147 21365058 27 16559033788242730127 21792938 169 17844798210192661214 22224240 67 18408040723404628498 23559900 14 18050566240109242766 23569943 247 7997980055211311861 24771293 8 18411142420590928165 25269216 80 15840974672834111789 2838139 119 18341322367090788348 306946 40 17822280268406477493 3411729 13 18408884015323542706 34797466 226 17917716760109203206 3545911 37 18412263930618713718 4073 2 18409454695711909275 4093350 32 17131840823929142020 4325135 7 18272650151821310191 44280117 145 17773310355802069878 5104073 3 18189057490938755443 54076057 127 17845947250781549943 5470011 282 12751235944078059032 5758199 1 18272653449897504330 58902169 19 15841545306241853920 59682541 35 18333736840385978939 59682541 52 16558766590032443844 6126387 218 12035445055793776710 6691757 9 15647063642228670705 9663363 56 8430317918730439436 9953998 17 18333454257518728347 > 547.53 24.77 2.53 0.93 15.77 0.87 0.16 -12.95 -5.2 1.69 0.54 -1.17 -0.19 2.07 > 1198.796 > 301.2 > 2 5 10 $$$$