10832049 -OEChem-05092401113D 48 51 0 0 0 0 0 0 0999 V2000 2.6283 0.6685 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -0.7593 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.5518 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -1.5563 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -0.4874 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.1403 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.1634 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -2.8783 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 1.0931 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 1.8234 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -0.4324 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 2.3215 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 2.7099 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -3.8810 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 0.0204 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 0.7215 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 0.2198 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 0.4019 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 0.0354 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 0.8240 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 0.4577 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 1.1127 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -1.1333 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 0.8520 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 0.6466 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 -1.5995 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3171 -0.7094 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.7649 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 -2.7795 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -3.2954 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 2.0612 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 3.0751 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 3.7080 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -4.0451 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -4.8432 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -3.5233 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 1.7440 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 0.1036 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.3958 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 -0.2654 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 1.1313 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5540 0.4797 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.1707 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -1.8356 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 1.1808 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 1.3393 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 -2.6555 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 -1.0725 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 10832049 > 0.8 > 1 32 36 40 33 5 7 8 19 30 27 13 23 3 10 31 18 42 4 24 28 14 12 17 26 34 21 11 38 6 20 22 16 41 2 15 37 9 35 29 25 39 > 40 1 -0.36 10 -0.18 11 0.57 12 -0.15 13 -0.15 15 0.09 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.57 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 3 0.33 31 0.15 32 0.15 33 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.24 6 -0.2 7 -0.15 8 0.18 9 0.12 > 6 > 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 15 18 19 20 21 24 rings 6 17 22 23 25 26 27 rings 6 3 6 9 10 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A548B100000001 > 78.1667 > 40.696 > 10366900 7 9223232936144606348 10906281 52 18271260394830412236 12035758 1 18335433360841906139 12107183 9 18410580603696340416 12236239 1 18202283615278039013 12616971 3 17458624566656331094 13140716 1 18118125994159913293 13540713 5 17974578192733336901 13583140 156 15267058181113982894 13668630 136 14996278086331582992 13673619 4 16153716444328979933 13782708 43 16226053335304290665 14251764 18 18202563998969118132 14840074 17 18334294249499597098 14856354 85 14923947834272996323 14866123 147 18262237841036790467 14955137 171 17676778651010955949 15021287 119 17676488384241199005 15183329 4 18413111658442032542 15361156 5 18115031917759476822 15537594 2 17894622661150867922 15840311 113 17487074279727339033 15849732 13 18334859420114296207 16110190 28 18336548308755859900 16994733 274 14907635441314867795 19141452 34 18411981403401649302 21130935 74 18273494585495149830 21267235 1 18113620050361172340 21403212 168 18411139104822947361 21756936 100 18060421318370357787 21781051 124 17241067443410737034 21792934 111 18261103071959106316 21792961 116 17095792231400648724 22122407 14 16486975158895897312 23035841 295 14345796050076252369 23522609 53 18198645365699377236 23559900 14 18263634234274127204 23569917 315 18411986892713719487 23569943 247 18265886961057489538 23845131 108 17403179197129130120 2838139 119 16056875823714707777 312425 54 18130498713319964250 3178227 256 18186814577655141417 335352 9 18335136518165956919 3383291 50 17967533467474361706 404807 14 15259792363665419071 4073 2 18271240655625112258 5104073 3 18264770050885579128 5265222 85 15357994390080328328 58260988 521 17095536080052581059 59755656 520 18413105078705583375 70251023 43 17543065036345026619 7226269 152 17846782888398037377 999808 66 17530688697043646432 > 538.93 17.75 2.67 1.43 18.6 1.88 -0.3 -0.26 -8.49 -0.34 0.88 -1.85 -0.35 -1.11 > 1189.416 > 290.5 > 2 5 10 $$$$