60193992 -OEChem-04262419453D 74 78 0 1 0 0 0 0 0999 V2000 -5.0646 0.0015 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -3.9774 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 6.2838 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -0.2442 -0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -1.7863 -0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 1.7735 0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -4.6773 0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.3333 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.8711 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.0182 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -1.5004 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 0.8256 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -0.1627 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 0.4715 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 0.5981 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -0.6930 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4479 0.2798 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -0.7370 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 2.2234 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -2.0315 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7230 -0.2669 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 2.7815 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -2.6839 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 -1.5493 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -0.6933 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -3.0543 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 3.0961 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 4.1340 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -3.2740 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 4.4516 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 4.9640 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 -5.1301 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -4.9457 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 6.7453 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -1.9371 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -0.8159 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 0.6943 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -0.9384 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -1.2333 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.4088 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -0.6688 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 0.8738 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.5493 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 0.3152 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -0.8017 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 1.2274 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 0.5076 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -0.9741 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -2.6848 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -1.8238 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 0.1901 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 0.4668 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 1.8842 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3202 -3.2319 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -3.4009 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5076 -1.7085 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5162 -1.5023 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -1.7156 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 -0.2167 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 2.7477 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 4.4642 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -2.6656 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -3.0051 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 5.1002 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 -0.0148 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -4.5871 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -6.2007 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -4.9945 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -6.0189 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 -4.4157 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -4.6582 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 7.8169 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 6.2684 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 6.6361 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 65 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 53 1 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 60193992 > 1 > 1 38 65 52 26 18 58 16 56 55 13 50 63 60 53 30 61 57 22 3 23 36 47 62 28 20 4 51 24 29 67 64 15 19 42 7 40 66 34 17 11 54 33 21 10 59 45 41 9 25 31 39 44 14 12 6 27 8 32 37 43 2 49 46 48 35 5 > 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 22 -0.15 25 0.28 26 0.57 27 -0.15 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 0.08 32 0.27 33 0.27 34 0.28 4 -0.81 5 -0.66 53 0.27 6 0.03 60 0.15 61 0.15 64 0.15 65 0.4 7 -0.81 8 0.18 > 9.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 18 20 21 23 24 rings 5 6 12 15 19 22 rings 6 19 22 27 28 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CC800000001 > 93.1317 > 66.146 > 10074138 170 18339923701699525472 10411042 1 18341885329596932125 1100329 8 18410295856540073405 11136131 41 17471297249968399321 11297750 10 18045211907093563335 11578080 2 17391606137381981015 11763715 3 18191610716115913708 12128747 34 18057034723767473718 12202916 173 18272358751180921711 12293681 160 18193531425617571541 12608794 3 18269857353680312921 12788726 201 18266723706437486875 13009979 54 18261117413155036158 131258 43 18265346165393525108 13140716 1 18339650056595816549 13540713 4 17683788184453049063 13955234 65 17473835398813147747 14844126 61 18335704914243528018 14856354 85 18411984629418123678 15042514 8 18409171012757426638 15131766 46 14309677905195996307 15927050 60 17621878687053655245 15950262 2 14905394537653234809 16087824 20 18126560121437685461 16114785 44 18125443012257096785 18393751 57 17833842572985272848 20600515 1 18200611266560936933 21133410 221 17557101140525551120 21639891 77 18335700593954892111 21796203 349 17831610890766493906 22956985 138 17758958507854576376 23559900 14 18337377361655349486 283562 15 18195237820419343125 32027 91 17903073674968526723 3411729 13 16974796788572329231 3418910 222 18336548339597013432 4073 2 18338234852968545250 5171179 24 18049155876460733835 563151 97 17761481500842400181 57527358 35 15937843863554850653 6058803 2 18114763564024160508 6376802 137 18188492505487574570 6673363 416 18268159820314158404 6697151 62 18050544516591966759 6700243 42 17841750471502342814 70251023 43 17690828378422151511 77188 2 18194964269187320776 79837 15 18193845846992958162 9896288 288 18193283983270286586 9981440 41 17905055754613447864 > 662.17 12.3 9.32 1.36 29.46 8.89 -0.13 -14.1 3.29 -16.35 5.54 -0.51 -0.73 0.26 > 1411.458 > 369.2 > 2 5 10 $$$$