45912128 -OEChem-05042407353D 52 54 0 1 0 0 0 0 0999 V2000 -3.2195 -1.7767 -0.5402 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -2.5468 -1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -2.2457 0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -1.5367 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -0.1412 -0.8668 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5181 -1.3051 0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4913 0.8924 -0.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 0.7432 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -1.6365 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 1.2520 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 0.5722 -1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 -1.4360 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -1.7264 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.4156 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -1.3256 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -1.6160 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 2.4474 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 0.5289 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -1.1997 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -1.3682 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9793 2.9196 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6786 1.0010 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 -0.0127 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9852 2.1964 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 1.2367 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 -0.1312 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 2.3141 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 2.0916 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 3.2250 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 0.2225 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 1.5887 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 -0.0894 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 0.9458 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 1.4160 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -1.3596 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -1.8776 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -1.1687 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -1.6947 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 3.0222 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -0.4038 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 -1.1581 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -1.1288 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 -2.1213 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2180 3.8506 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4619 0.4379 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0071 2.5640 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.3817 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -1.0799 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 3.2937 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 4.0215 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8229 2.8983 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 3.6288 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 26 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 45912128 > 1.2 > 1 75 26 67 97 2 85 39 13 64 65 104 77 37 83 53 41 84 20 96 57 45 99 49 90 70 55 40 105 101 23 100 69 71 19 62 59 93 102 79 54 82 68 50 32 12 81 30 87 9 98 42 86 61 31 60 95 48 94 92 91 15 46 38 25 51 74 72 36 27 16 103 33 58 89 106 80 66 29 22 34 63 44 88 73 6 5 47 11 56 78 52 14 17 8 43 24 4 10 35 28 7 3 76 18 21 > 42 1 1.45 10 -0.14 11 0.36 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.2 2 -0.65 20 0.57 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.17 29 0.14 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.5 9 -0.01 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 10 17 18 21 22 24 rings 6 7 23 25 26 27 28 rings 6 9 12 13 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02BC904000000001 > 69.8683 > 40.617 > 10 15 18259988154477915585 10280341 67 18271228522290410032 10554248 39 17489307425981723478 10816530 90 18272360976132281976 11135609 201 17967809453287428963 11211813 163 10735612267511112347 11393246 34 10375879575412919184 11991303 11 16630238212158697662 12522641 24 17750510668515168338 12539765 74 18271811172657327263 12895837 130 18411699919808493975 13668630 136 11743830353203671905 13782708 43 9367345946545682270 14211702 104 10737278013987501200 14251757 52 18409728426402902337 14394314 77 18335422374184467405 14565420 104 17822571621001016394 14617042 71 18199473174039234609 14849402 71 18334296495931484221 15064981 194 17846782953286445553 15183329 4 17418375778878474353 15188451 53 8646768893785749554 15475509 35 11169919385877220260 15510800 12 10807928305834982317 15519825 34 16009040509786542929 1577012 14 18411412916966396926 15840311 113 18261676978109498446 16126227 98 18408604756164159417 16994733 274 18335416885178294400 17686467 74 18260548957749490265 17899979 19 18410859837455263345 18603816 31 12613046032849142849 19841028 212 10087635996970063532 19958102 18 12751239229253039972 20028762 73 9151180861557170640 20567600 247 10735890473816698172 20691028 202 18408321107718043816 21033648 29 18262512719670747346 21298829 104 18335984276840549404 21307412 95 13542462098335453757 21424621 283 18259987063071413259 22224240 67 17167866331673421147 23559900 14 10231164041779356343 23569943 247 10375605792675761204 25269216 80 17489295439444925471 3004659 81 11887372687421906099 3383291 50 8502367832597722113 3610482 184 17917982867835152111 3627633 1 17836361927707677415 406291 66 9223228546340590680 4258327 124 18343863316882045451 439807 62 9007055772942744353 4403749 210 18113616769238455379 474113 269 7853577894183310441 5080951 261 16009030652937105051 5104073 3 15430899741827244354 54583773 228 18411694418741261119 5470011 282 12175323825842085955 5718773 13 9007056868064426736 5937810 71 18341049717903086420 59682541 35 17386013866561245241 6081469 158 10015577295241458707 6201320 82 18340785822597328920 6703917 75 17846783988838183487 6898599 12 17988353883713262910 96874 4 9007052457117761376 9689198 14 18410015416233554913 > 568.1 26.21 3.41 1.38 11.56 1.55 -0.2 28.82 0.7 0.02 -0.51 -0.25 -0.39 -1.01 > 1194.693 > 320.4 > 2 5 10 $$$$