54684102 -OEChem-04262420573D 38 40 0 0 0 0 0 0 0999 V2000 0.7910 -2.4267 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.0981 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.0429 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -0.1605 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 2.2588 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -1.3368 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -0.1624 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 1.0913 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -1.2878 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 2.9011 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -0.1980 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -0.1377 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -2.5262 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 3.3203 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 -1.3815 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -2.5470 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -0.4686 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 0.2167 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -0.4453 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 0.2401 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 -0.0910 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 2.0398 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 2.9877 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 3.7920 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 2.2453 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 0.6690 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -3.4676 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 3.8599 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 3.9837 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 2.4544 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -1.3928 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -3.4749 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -0.7461 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.4780 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -2.9481 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -0.7028 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 0.5161 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 -0.0727 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 54684102 > 0.6 > 1 4 3 2 > 29 1 -0.53 11 -0.15 12 0.03 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 26 0.15 27 0.15 3 -0.48 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 4 0.12 5 0.3 6 0.03 7 -0.01 8 0.62 9 0.05 > 3 > 6 1 1 donor 1 14 hydrophobe 1 2 acceptor 6 12 17 18 19 20 21 rings 6 3 4 6 7 8 9 rings 6 4 6 11 13 15 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034269C600000001 > 65.6796 > 30.469 > 10319926 262 18268407102659781586 10411042 1 18120657096040365891 10493431 412 18195253217719038497 10646746 165 18341327808592624122 10967382 1 17759244381310496775 1100329 8 18411989048633944449 11646440 116 18341339976588629379 12173636 292 18195807358472736469 12236239 1 17240758493775763230 12390115 104 18127424362370305825 12553582 1 18261674869597476019 12788726 201 18337122270573125840 12954195 1 18269567065351088766 13140716 1 18191872429811010251 13862211 1 18262511615073692579 14081887 123 18341039757498783137 14178342 30 18337104558370590288 16752209 62 18260823804278424959 16945 1 18334856121611230367 17357779 13 18341317989943964445 1741750 31 18268989774084913664 17804303 29 18410572932884463625 19049666 15 18058732394962659310 19141452 34 17987520471411898911 19591789 44 17617952326572083509 200 152 15791720911016546006 20028762 73 17981049922839990015 20510252 161 18413386540195784865 20600515 1 17900241289769056480 21029758 11 18267580385289102839 21033648 29 17561069307573942528 21041028 32 18266752457523423275 21065201 7 18411417276885710050 21267235 1 18261961863786769979 22182937 141 18129667382975406753 2297311 6 18339933696236051022 2334 1 17903359552185416895 23366157 5 17389943688243073532 23402539 116 18337944679506433415 23419403 2 17327974117800826813 23557571 272 18343026579716604748 23559900 14 18268996385089596118 23845131 108 17764323747491068585 2748010 2 18046902968476667567 283562 15 18409446998887226531 335352 9 18334574685663960591 350125 39 18049164371673826203 469060 322 18261408740681229081 5104073 3 18119536685433596051 59755656 520 18123758556032383652 7364860 26 17619915393098976501 77492 1 17240199924588640198 81228 2 18335148582887300977 9709674 26 18271247119102642878 > 415.45 8.28 3.22 1.08 7.35 1.71 0.1 -1.97 0.19 -4.49 0.79 0.68 0.4 0.14 > 906.042 > 225.6 > 2 5 10 $$$$