60192931 -OEChem-04242406563D 53 56 0 1 0 0 0 0 0999 V2000 -2.5302 -1.2899 1.0691 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -3.8851 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -0.6557 2.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -2.5494 1.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 -1.4277 0.0466 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0314 -0.0673 -2.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -0.9402 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0802 -2.2375 0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2641 -0.2749 -0.3233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3098 -0.8702 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -3.1043 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 0.3329 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -0.1597 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -2.0413 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -0.1264 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 1.5933 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.9370 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 0.3650 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 3.4073 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -2.0095 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 2.3968 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 3.8553 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 3.6782 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.8063 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 -0.5058 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 1.1716 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 0.4127 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 2.0903 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 1.7108 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -0.5987 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.8502 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 0.6609 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -3.8047 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 -2.5204 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -3.0016 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 1.7141 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.3026 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.2943 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -4.4374 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 3.5462 3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 4.0330 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -2.9218 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 2.1521 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 4.9038 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 3.2657 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 4.5119 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 3.7202 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 -0.7817 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -1.5125 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 1.4945 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 0.1176 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 3.1014 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 2.4261 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 60192931 > 0.8 > 2 1 28 21 26 27 17 5 23 4 8 22 14 24 12 29 13 3 7 15 16 10 11 18 6 20 9 19 25 > 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.6 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039678A300000002 > 59.1645 > 45.691 > 10366900 7 18261107435814021821 1100329 8 16820514952706998389 12107698 1 18131350791913602429 12166972 35 17203321209097012421 12633257 1 17532351201743867033 12769317 202 18260825943314673679 12788726 201 17836369250636199826 13134695 92 18131360695717946092 13583140 156 18271813479022707303 14347329 18 17894351077067088916 14466204 15 18334847303922013776 15210252 30 18040725727547863316 15238133 3 18116422657496214608 1601671 61 17240772752434307318 17349148 13 16343709819776922543 17980427 23 17203344272891855640 17980427 26 18194654103850438614 18681886 176 17774707693610367535 20775438 99 17769904052179463239 21033648 144 18059297693878076277 21033648 29 18260550064838501457 21133410 62 17902525792308902449 21475661 188 18339065094819238041 21860390 5 18272930535702683356 22393880 68 18410284814158134623 23559900 14 18410293648372780957 350125 39 17969805114574494459 445580 2 18411136926552212228 508706 21 18260541230402295869 6086070 43 18336816546264056483 6669772 16 16124964330820391457 9981440 41 17266353122546455632 > 573.09 9.12 4.41 2.08 6.42 2.12 0.08 1.15 3.94 -2.59 -2.77 0.21 -0.24 2.23 > 1217.313 > 318.5 > 2 5 10 $$$$