10660994 -OEChem-03282417503D 34 37 0 0 0 0 0 0 0999 V2000 -1.6688 0.0132 2.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.1713 0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 2.3622 0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 2.6677 -0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 0.8608 -0.9116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -0.8342 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -0.0146 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 0.5355 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.0417 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -2.4904 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 -1.9066 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.0281 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 1.3285 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -3.4911 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -3.1772 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.1156 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 3.0800 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 0.1379 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 0.1696 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 0.2190 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 0.2505 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 0.2751 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -2.6703 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -1.7523 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -4.5285 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -4.0061 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 4.1573 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 0.0947 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 0.1520 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -0.1081 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 1.5488 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 0.2380 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 0.2943 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 0.3381 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 17 2 0 0 0 0 4 13 2 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 10660994 > 0.6 > 1 2 > 33 1 -0.57 10 -0.18 11 -0.11 12 0.57 13 0.41 14 -0.15 15 -0.15 16 0.09 17 0.47 18 -0.15 19 -0.15 2 0.33 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 3 -0.57 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.9 6 -0.2 7 -0.24 9 0.26 > 2 > 9 1 1 acceptor 1 2 cation 1 5 donor 3 3 4 17 cation 3 4 5 13 cation 5 2 6 7 8 9 rings 6 16 18 19 20 21 22 rings 6 2 6 10 11 14 15 rings 6 3 4 8 9 13 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00A2AC8200000001 > 80.3362 > 45.995 > 10498660 4 16371558186520152397 105312 117 18045508766395312500 10693767 8 18131073684560384606 10967382 1 18339094717661949994 11582403 64 17680960171003882921 11725454 13 17677320727370122897 12236239 1 17632582643182164465 12553582 1 18051143492366842514 12730499 353 18335423508503141371 13009979 54 17488468464244639011 13083527 12 18122889959553869738 13140716 1 18196098965720176376 13583140 156 17458909382933111936 13911987 19 18263943175102414148 15131766 46 14937539868141204622 15502722 9 18410288108176302991 16752209 62 16343422805041472937 16945 1 18339658810055592592 17818456 19 17199958743778588193 1813 80 17843125792275371303 18186145 218 18340484585747342061 18219364 16 18191885602116978544 19862831 5 17775288304527429333 19930381 70 18337107964548817765 20645477 70 18335422339918875395 21452121 199 18048018684884338730 21639500 275 18410573998115526379 22112679 90 17417257507049788331 2255824 54 18342172250201861719 22907989 373 17255969394725942852 23114952 82 18187642449364362381 2334 1 17764605600271296168 23557571 272 17313396664249390595 23598291 2 17916034460131775761 238 59 18336532902439312959 25 1 18408886269194331788 266924 87 18337113341769102076 2748010 2 17907877432795350448 3060560 45 18410569626065802548 350125 39 17905341967207487322 4409770 3 16685663729989521976 474 4 18412543249147457905 5281201 14 18262794065323841333 633830 44 18129961072907607021 7471813 234 18197208144839397806 77492 1 17704077261533647819 81228 2 17256514224154118402 8272917 22 18340774758406951309 84936 182 18130505322541910201 9981440 41 16121593322838635784 > 426.96 7.58 3.33 1.36 7.27 1.1 0.07 -1.34 -2.99 -4.81 0.02 1.42 -0.07 0.05 > 968.954 > 220.8 > 2 5 10 $$$$