5320438 -OEChem-03292406383D 37 39 0 0 0 0 0 0 0999 V2000 0.1649 0.6358 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 0.3710 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -1.9513 -0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 2.8051 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -3.0497 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 0.3935 0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -0.7093 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.5194 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -0.5203 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -0.7677 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.9384 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -0.2811 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -1.7595 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 1.7000 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 0.4147 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 1.6460 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.2294 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 0.8951 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -1.0028 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 1.1215 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 0.1726 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0509 0.9187 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 1.6161 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -2.6608 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 2.6565 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -2.1471 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 1.6474 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -1.7432 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 2.0543 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -2.6965 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 3.5552 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 0.8743 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 0.3292 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 1.9493 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 2.4855 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.6707 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 1.6255 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 5320438 > 0.6 > 1 3 5 2 4 6 > 31 1 -0.16 10 0.08 11 0.47 12 0.03 13 -0.14 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.53 5 -0.57 6 -0.36 7 0.09 8 0.08 9 0.05 > 3 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 11 13 rings 6 12 17 18 19 20 21 rings 6 7 8 10 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00512EF600000001 > 90.2632 > 45.701 > 10 15 18261117361551982169 10411042 1 17762899166631306455 10493431 412 18341338795330087377 10595046 47 18335980947897451250 106641 1 18409740573672728537 10730089 173 18412546526698076100 10906281 52 18272385169060112451 11578080 2 13684923526856126569 12107183 9 17902784172776061042 12236239 1 18187361056604018106 12390115 104 18129393613486432089 12403814 3 17894627033232168861 12596602 18 17458343026611585112 12788726 201 17703231706922070856 12916748 109 18411142402608828748 13140716 1 18339366379007492129 13533116 47 17846498068058696278 13785724 45 17617091405021779930 14251764 18 18409729586350027003 14341114 176 18333735680423185138 14790565 3 18411141298871338249 15042514 8 18337393872090429683 15196674 1 18410009910396873538 17980427 23 18336829783231606436 1813 80 16515689892903195374 20281389 69 18407757032841991104 20645477 56 18412824689759025410 20645477 70 16558480690954666126 21065198 48 18333443240838202986 21236236 1 18341893034852812799 21267235 1 18335990787182405146 22224240 67 18412549795674467579 23402539 116 18342451569046785879 23559900 14 18272364334680538840 3004659 81 18410013192411413594 335352 9 18411980295574380797 34797466 226 17918000498992698916 350125 39 18410292527413073737 3545911 37 18411419505915493532 4073 2 17968383437703066674 4214541 1 18410009944719506804 474 4 17531249517378986908 474229 33 18410856543114204011 5104073 3 18333445431255492514 542803 24 18201717349599302668 59682541 35 18334867134419145897 59755656 215 18342746174619612030 6327066 14 18190734242198582021 67856867 119 18189618413805243604 9709674 26 18412268337224290622 9981440 41 18335704927266119179 > 438.11 14.63 2.37 0.71 11.49 0.49 -0.06 -7.1 -1.33 -1.69 0.16 0.02 0 -0.93 > 969.028 > 234.9 > 2 5 10 $$$$