57891737 -OEChem-04242408403D 52 55 0 0 0 0 0 0 0999 V2000 -5.8199 2.2608 1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 1.1177 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 1.7224 -0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 1.9832 -0.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -0.1466 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -2.4702 0.3425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -0.3320 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 -0.3882 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -1.6536 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -1.4881 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.5074 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 0.0009 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -2.9428 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 0.5217 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 0.9525 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -0.5729 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 1.3304 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -3.9781 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6121 -0.1952 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 0.7566 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -3.6871 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 0.0119 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 -0.9691 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 1.3324 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 0.6907 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 -0.6297 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 1.6717 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9711 1.0450 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9201 2.7985 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2094 0.4836 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9784 0.2665 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.5714 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -3.1359 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 1.3636 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 -1.3135 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -4.9887 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 -0.6818 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.3165 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -4.4793 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -2.0022 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 2.1457 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -1.4161 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 2.7064 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 3.5224 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 3.3493 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 2.0279 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2250 0.8888 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2881 -0.5963 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8280 0.7262 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8064 0.9291 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5215 -0.0824 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 -0.5793 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 57891737 > 1 > 2 16 15 12 18 37 29 34 38 24 30 23 35 19 32 27 10 6 14 17 22 13 26 31 28 11 25 8 33 20 4 1 36 9 7 5 21 3 39 > 42 1 -0.36 10 0.11 11 -0.3 12 0.05 13 -0.15 14 0.64 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.16 22 0.12 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.42 29 0.28 3 -0.57 30 0.28 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.29 6 -0.57 7 -0.55 8 -0.05 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 5 8 9 10 11 rings 6 12 15 16 17 19 20 rings 6 22 23 24 25 26 27 rings 6 6 9 10 13 18 21 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03735B9900000002 > 111.8025 > 50.863 > 10 15 17458343039464798804 10050765 1 17975696400865662740 10165383 225 18334853918509220597 10411042 1 17688032333301162739 10670039 82 18131630063424813153 10835480 77 18268708484799878504 10906281 52 18341065063936649542 11007060 377 18272934963549877473 11135609 187 18335696110093379095 11315181 36 18413108373214342829 11621639 183 16444184202084150525 12838862 33 18262783134426396324 13248334 5 18048313345248163531 13631057 29 18342171216238577407 14117953 113 18335143090447140852 14150023 24 17967808336522455730 14251764 18 18342738511954928196 14394314 77 18341337682496715177 14556957 393 13182748090675029290 14790565 3 18409735023583724265 15021287 119 16805605914452603030 15064981 194 18191037896105963574 15183329 4 18410853265816929792 15400415 2 18262235646977830134 15419008 47 15339114624179856072 15461852 350 17418374718137895557 1577012 14 18130509634994776729 15849732 13 17749107798571617006 20554085 129 18201140110253206794 21236236 1 18336546135218325031 21298829 104 18413393116371041560 21360443 120 18333729104607261042 21403212 168 18187640293238168422 21424621 283 18342745078664258832 21756936 100 18272939323696160187 21781055 127 18131068174433686026 21792961 116 11815906621996805849 23559900 14 18268424806383288032 23569917 315 18408891737247966611 24771293 8 18341055137771992924 249057 3 18333732446898490836 3178227 256 18261685826359508025 335352 9 18408321107949847532 397830 11 15286221599360919404 4017518 198 18059861679884812574 4073 2 18188211030985519610 445580 204 18202567263081180752 44880568 143 16487263161986157600 4516262 110 18268712715326762793 5104073 3 18115303514237463320 5385378 56 18262239910836097315 57527293 21 16083375218412612529 5758199 1 18411983537863044025 59755656 520 18336258020480365183 6009941 240 17458065992910503360 6328613 192 18337956791941981212 636775 72 18201718483745833696 6371380 46 18341326777795568984 6669772 16 18412264999739614870 6691757 9 18342184392063812771 7226269 152 18130793347390940536 9953998 17 13839984421958540773 9961470 85 18124308565308183201 > 599.55 24.06 3.24 1.15 24.95 3.31 -0.33 -17.76 3.58 -1.82 -1.44 -2.28 -0.68 -2.09 > 1323.378 > 323.5 > 2 5 10 $$$$