111360 -OEChem-10101916263D 44 43 0 1 0 0 0 0 0999 V2000 -0.9510 0.4382 3.0046 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 2.7888 1.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 1.0922 1.1401 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.5338 1.0446 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -0.1076 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 1.3032 -0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2885 0.1493 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 0.9026 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -0.4645 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 1.9445 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 -1.6192 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 2.0244 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 -2.2500 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -2.1472 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -1.4313 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -2.2164 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 -1.4514 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 2.0723 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 0.5151 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.6389 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 0.0680 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 0.5374 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -0.8497 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 0.3140 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 2.2263 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 2.8619 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -2.3935 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -1.2572 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 1.6868 -3.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 2.3329 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 2.8968 -2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 -2.6592 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 -1.5125 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -3.0653 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -3.1724 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -1.9564 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 -1.4257 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -2.7884 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -2.7123 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -1.2200 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -1.4033 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -2.0000 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -0.4292 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.4980 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 111360 > 1 > 2 213 811 215 526 519 437 366 113 55 89 897 328 253 846 865 124 375 898 765 868 60 305 589 51 781 732 436 57 493 626 79 10 30 859 670 854 119 275 590 162 287 100 48 21 317 138 354 27 910 278 291 269 434 873 392 532 688 23 235 94 634 347 277 498 181 187 58 359 881 684 193 570 153 427 379 143 346 412 228 321 69 250 226 88 73 177 671 19 396 156 508 288 86 441 543 72 129 887 394 611 155 874 96 166 285 558 33 245 685 99 826 106 15 173 268 5 38 172 9 620 756 217 219 198 258 214 1 204 648 139 161 137 860 261 18 43 325 514 382 95 823 6 12 28 500 180 70 82 3 271 75 65 105 595 83 363 421 380 26 562 778 107 74 224 115 243 646 524 13 77 > 8 1 -0.43 10 0.28 15 0.28 2 -0.68 3 1.47 4 -0.55 44 0.18 5 -0.55 > 10 > 4 1 12 hydrophobe 1 13 hydrophobe 3 14 16 17 hydrophobe 5 6 7 8 9 11 hydrophobe > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001B30000000002 > 9.4316 > 20.3 > 121448 382 17182812267838895564 12633257 1 16056314058723950882 13294875 104 15255563560382785280 13583140 156 16916203500332211066 14178342 30 17560258924016606010 15342816 4 17842003479135082367 18186145 218 16154260745481323057 20600515 1 17773885211705658968 20626108 58 17129007576228917703 20671657 53 18335413612281455918 21069387 34 18113337547990576690 22713019 5 16371553792309763252 23114952 82 16372150998890506900 232386 152 18342465850008210572 23402539 116 17531813425131253530 23557571 272 16558206980561550427 23598288 3 18264510428460026785 23598291 2 18187657885561382404 23728640 28 18269277863596077737 57100710 210 17917419951998667634 6049 1 14779843713922037525 621550 5 13914334467158944573 81228 2 17558580073425737233 85463 6 17917137386037265766 > 349.66 8.25 3.19 2.53 7.35 0.15 0.67 7.81 -1.62 -2.22 0.32 0.06 -1.1 -3.05 > 606.278 > 235.2 > 2 5 10 $$$$