157009845 -OEChem-03242318273D 80 83 0 1 0 0 0 0 0999 V2000 2.8482 -2.9905 1.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -1.2799 -3.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 1.9007 -0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 3.0309 0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 -1.5976 0.6497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0936 -1.5076 -0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4256 -1.6919 -0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6721 -0.5374 -1.1500 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3255 -1.6451 0.5413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3457 -2.8499 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.1882 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -0.1221 -1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -2.7449 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 0.7399 -0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1176 -0.4334 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -2.6699 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 -1.9531 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6125 -1.8931 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 0.4760 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 1.6154 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.1602 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 1.7111 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -0.7420 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 2.8943 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 2.5763 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0975 -0.8533 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -2.1345 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 2.5493 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 1.3578 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 0.4935 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 1.1768 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 2.5318 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6635 2.4108 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 3.5300 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -2.6343 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -0.7209 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.9045 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -3.7709 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.6730 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0360 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.7476 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.8913 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -3.7225 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -2.4774 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 1.3594 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -0.3894 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -0.5621 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 0.5508 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -3.6454 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -2.7726 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -2.5062 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -2.8993 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 1.8987 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 1.0540 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -1.5048 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 -0.9373 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 3.5446 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 3.4377 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 3.5186 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -0.8065 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -1.1569 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -1.2845 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 -3.0344 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7346 -2.2522 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 3.4396 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 1.9674 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 2.8936 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 2.2596 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 0.6687 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 0.8978 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 0.9423 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 2.4850 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 0.7227 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3112 1.7302 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6270 2.0425 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 3.3799 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3432 3.6543 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 3.2141 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 4.5226 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 3.8989 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 72 1 0 0 0 0 4 32 1 0 0 0 0 4 80 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 2 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 M END > 157009845 > 1 > 2 14 18 20 11 12 23 13 1 16 19 24 9 15 21 10 6 22 7 4 5 8 17 3 > 23 1 -0.57 14 0.14 18 0.49 19 -0.28 2 -0.57 21 0.45 22 0.14 23 -0.14 25 0.28 26 0.14 3 -0.68 30 -0.29 31 -0.29 32 0.42 4 -0.68 55 0.06 56 0.15 7 0.06 71 0.15 72 0.4 73 0.15 8 0.06 80 0.4 > 6.8 > 13 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 22 28 29 hydrophobe 3 32 33 34 hydrophobe 5 5 6 9 10 13 rings 6 14 19 20 22 24 25 rings 6 5 6 7 8 11 12 rings 6 7 8 14 18 19 23 rings > 34 > 7 > 1 > 1 > 0 > 0 > 1 > -1 > 095BC7B500000002 > 134.4308 > 66.077 > 10042902 136 9439403540784024893 10439779 11 18263356039708250105 10674148 151 18187651354098137716 11331351 85 17623555463439635794 11578080 2 18335712654001493586 11720765 8 17486218807640597486 12047536 79 14345801522576426671 12107183 9 18188759540288337738 12422481 6 17096069338411417612 12633257 1 17314766681438883440 12788726 201 17537744448159416975 13944108 23 17694502547097938793 13965767 371 17676201351523981623 14178342 30 17605560061570347922 14295345 954 17917150468982286038 14705955 166 17825387654736218561 14739800 52 18341317981290953737 15163728 17 18202004317934280079 15238133 3 18410566319342242544 15484559 13 14608771559092383499 17349148 13 17097197570486268406 19303781 99 13181370346819135908 19438510 23 18272934904043047953 20715895 44 18270393868051491225 20739085 24 17241624822796538335 21033648 144 18187636986788486887 21033648 29 18272094941024552765 21033650 10 18190480421930493678 22122407 14 18190180285626947608 22149856 69 17823435932421435411 23559900 14 17988366944645655894 2838139 119 18130494348937053816 3493558 16 18335702788425068441 376196 1 18201148949005465266 392239 28 17604410968955618776 4058900 60 17968096473457289466 4144715 1 18334299781380941187 44280116 191 16689380612279872305 460360 51 18341059544682238835 469060 322 18043269018602387481 508180 173 17836952012972992585 5104073 3 17967812739217238803 513532 50 18271810073303175478 5223283 242 17341559366025706039 5951187 136 18198627623072536845 6086070 43 18199479782949040446 633830 44 18411418376297241575 7970288 3 9582705085797277280 9555976 147 18189036750246544362 9849439 229 18261673667597379473 > 676.23 13.33 4.29 2.22 13.34 1.48 0.71 15.03 -2.72 3 -0.95 -1.95 -0.34 0.35 > 1426.833 > 375.6 > 2 5 10 $$$$