20558753 -OEChem-10101914453D 33 36 0 0 0 0 0 0 0999 V2000 2.3152 -1.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -0.6934 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -1.7281 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 0.0460 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -3.0416 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -3.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 2.2025 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 0.5425 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 0.5431 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 2.4327 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 1.3538 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 1.5357 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 1.5364 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 2.0326 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 1.4687 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 -2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -3.8650 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -4.3737 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 3.0537 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -0.7791 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 0.1666 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 0.1676 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 3.4483 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 1.5223 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 1.9223 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 1.9238 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 2.8062 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 21 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 20558753 > 0.6 > 1 > 29 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 4 0.31 6 -0.15 7 0.31 9 -0.15 > 1 > 5 1 1 acceptor 6 1 2 4 5 6 7 rings 6 2 3 4 9 10 11 rings 6 5 7 12 13 16 17 rings 6 8 14 15 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0139B3A100000001 > 71.7056 > 25.435 > 10411042 1 17185596261466832582 10608611 8 18123748914268348624 10670039 82 17398118635123003100 10967382 1 18338798888603829574 1100329 8 18336541600112759874 11045515 52 17546435043884590015 11370993 70 18410852165967646433 11582403 64 16663418071940298615 11640471 11 17631177373012064625 11725454 13 16952506054239759631 12107183 9 18335406951747113776 12173636 292 18267582592559460398 12390115 104 18267602353957339468 12500047 106 18339920523708439096 12633257 1 18336254683364310496 12730499 353 18335423401292560621 12769317 202 18194385711486945325 12788726 201 17903904896836368410 13134695 92 17615121088626526927 13140716 1 18408324371677008714 13544653 18 10087638208376690713 13583140 156 17022890281131265369 138480 1 17617940236086593027 14123255 52 18410575071904966017 14178342 30 18120641698845626656 14787075 74 18201721791022787419 14790565 3 18338248063575973108 14848178 96 18342451573643083032 15309172 13 18408324371734738317 15342168 16 18410581647964366749 16945 1 18338798884066412070 1741750 31 18340768234040463826 1813 80 17051337679511060423 18186145 218 18341901787758453932 18219364 16 18408328769865671657 19784866 34 18341331110916332505 20157964 124 18194398897643185949 204376 136 18410014321143403921 20510252 161 18124596645822392243 20739085 24 18046643213033846360 21279426 13 18341906195117469612 21524375 3 18335702766849751643 21639500 275 18193829354487112799 21731228 192 18335146405323317563 21756936 100 17417270782825381497 22182937 141 18339647844571380771 2255824 54 18126000460526340015 22907989 373 17978504565972794085 23558518 356 18116996796066658866 23559900 14 18273219712388789316 238 59 17612549438165659389 23845131 108 18334582309352405707 25 1 18411136892160597750 27216 239 18187932815292757681 2748010 2 18337966661164878350 283562 15 18121212353411954635 3091708 16 9120913491823020419 335352 9 18410573951630697598 350125 39 18338523070125382699 3886686 26 18050810508480263810 474 4 18341048506674296921 5048184 11 18411419531121139241 5104073 3 18263920102938799632 633830 44 18058458620762194261 7226269 152 18131067139341279640 7808743 9 18191872438565027092 81228 2 17758394454258324379 8272917 22 18125160438063890805 84936 182 18201147742193716289 9862522 239 18042384924531590804 > 406.61 8.22 3.4 0.91 1.59 2.26 0 -7.47 0 -0.17 0 -0.98 -0.32 0 > 929.676 > 209.1 > 2 5 10 $$$$