51361577 -OEChem-05072412333D 72 75 0 1 0 0 0 0 0999 V2000 -3.0852 -3.0379 -0.8106 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.3917 -3.9495 -1.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 1.0284 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 0.6288 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -2.0959 0.0970 N 0 0 2 0 0 0 0 0 0 0 0 0 4.3619 -1.0077 0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 0.8606 -0.4672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.6274 -0.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4909 -0.3494 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -1.0063 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -2.6067 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -1.4932 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 -1.3283 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 0.3582 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8701 -0.6401 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 0.2238 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -0.2342 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 -4.0223 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 0.8039 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -1.4858 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.2817 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -0.0232 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -0.1797 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -5.2362 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -4.4764 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -3.1411 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 2.0624 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 2.6599 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 2.6818 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 3.8771 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 3.8987 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 4.4964 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 4.5007 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 4.2412 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 4.9011 3.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1369 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -1.7478 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -3.4788 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -2.8432 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 -2.4114 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -0.9738 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 1.1852 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 0.5849 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6868 -1.3676 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -0.0205 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 1.1940 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 -0.2890 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -0.9075 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 0.7259 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.3914 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 -1.6082 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 -0.8990 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7138 0.2820 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 -5.8590 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -4.9797 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 -5.8752 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 -5.0843 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 -3.6205 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -5.0807 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -3.6248 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 -2.1582 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.0257 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 2.1548 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 2.2290 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 1.1686 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 4.3804 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 5.4455 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 5.2419 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 3.5296 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 5.4373 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 5.6161 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 4.1465 3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 3 22 1 0 0 0 0 3 65 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 51361577 > 1 > 1 20 45 7 44 28 33 6 52 11 57 54 55 36 29 32 23 51 15 4 8 56 12 40 2 35 38 42 30 14 5 22 27 3 49 34 26 31 16 50 39 25 41 48 13 46 17 43 10 19 47 21 18 37 24 53 9 > 35 1 0.37 10 0.3 11 0.41 12 -0.14 18 0.19 19 0.31 2 -0.5 20 -0.15 21 0.4 22 0.28 23 0.54 28 -0.15 29 -0.15 3 -0.68 30 0.03 31 -0.15 32 -0.15 33 -0.18 34 -0.29 35 0.14 4 -0.57 5 -0.6 50 0.15 51 0.37 6 -0.73 63 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 0.41 9 -0.14 > 10.6 > 11 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 acceptor 1 6 donor 1 7 acceptor 4 18 24 25 26 hydrophobe 5 10 13 14 15 16 rings 5 5 8 9 11 12 rings 6 27 28 29 30 31 32 rings 6 7 9 12 19 20 21 rings > 35 > 1 > 1 > 1 > 0 > 0 > 1 > 2 > 030FB72900000001 > 120.2876 > 55.907 > 10411042 1 18190741036272295823 1100329 8 18335706100456172677 11115154 58 17914585424920235005 11331351 85 18270121356328947671 11411753 29 18131353038729994608 1200032 147 15049482220701550129 12166972 35 17241322633298450406 12390115 104 18198623225168787984 12741549 16 18128537257501285659 12788726 201 18264749013756078035 13140716 1 18336543931814985095 13540713 5 18115042887106484108 13782708 43 18273213098271957798 14068700 675 17985536991337919247 14068700 686 18412262836077936382 14150022 121 18341327890482476560 14790565 3 17760362197825455882 15042514 8 18335982051198092559 15131766 46 15551318328732435416 16087824 20 18335132061176748895 16114785 44 18200317598446282521 16992752 21 18263374740939654742 17686467 74 18262790909182469376 18393751 57 18048883983050366464 20771845 65 17982169230171753019 21120745 212 18335422400132709452 21236236 1 18339072675847881316 21304303 172 18341333366312155019 21716022 299 17680720516365956724 21756936 100 17415549918364139648 21796203 349 17682431330436674098 22311459 1 18335414639163527700 23559900 14 18337659915343974216 255183 313 18192442878514079904 283562 15 18266728092248066133 3418910 222 18117563036629940164 350125 39 18335976463983899092 4403749 210 18190745232540084489 4408954 87 17985849046913924321 4616759 239 18341313545017005528 469060 322 17968948461540655325 508180 173 18120625150585120639 59755656 520 17984142552874612648 6673363 416 18192159399074857420 6677587 24 14932885592291100334 6697151 62 17904459033891717231 6698420 124 17913214148936305528 6700243 42 18054825933566251134 9658208 31 18054246340492860596 9896288 288 18341616984351433234 > 691.58 13.91 8 1.9 40.27 2.34 0.69 -7.15 4.36 -17.58 2.46 -2.03 2.56 -1.48 > 1462.203 > 390.1 > 2 5 10 $$$$