46496316 -OEChem-04182422493D 51 53 0 0 0 0 0 0 0999 V2000 -7.9262 0.7314 1.8207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 1.8037 -0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0684 -1.8001 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 1.8250 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -1.3206 1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 0.0484 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 0.4108 0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -0.2575 0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 0.6946 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 0.5937 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.0526 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 2.0884 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -0.1658 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 1.9874 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 0.5583 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7182 -0.3319 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 2.7348 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 0.6275 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -1.4391 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -0.1845 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6415 0.0092 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -1.2641 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7189 -1.9884 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.3954 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8109 -0.3566 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 -1.2254 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8414 -1.2747 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6866 -2.1433 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7793 -2.1680 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 2.4694 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1491 -1.0052 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 -1.1394 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 2.7364 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -0.9686 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 2.5297 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 3.8200 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -2.0281 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 0.5647 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -2.9807 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 1.4071 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 -1.2163 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 1.3212 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6998 -1.3070 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6391 -2.8379 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5817 -2.8827 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0762 2.6715 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8700 1.9380 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0786 3.4436 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0608 -0.8164 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2671 -0.0839 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 -1.5878 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 30 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 2 0 0 0 0 17 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 46496316 > 1 > 2 69 41 5 83 35 85 55 94 96 34 99 102 13 107 91 40 70 38 11 66 79 73 10 51 49 89 12 67 68 14 100 97 1 28 4 25 86 105 37 98 58 92 90 75 33 104 71 64 26 56 95 78 93 7 108 61 32 84 21 29 109 81 53 46 16 82 87 27 43 77 6 44 24 47 19 60 106 17 22 103 15 8 20 59 3 88 18 62 72 101 42 76 57 30 50 31 52 54 80 74 63 9 65 23 36 48 39 45 > 45 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 0.08 16 0.09 17 -0.15 18 0.54 19 -0.15 2 -0.36 20 0.54 21 -0.15 22 0.08 23 -0.15 24 0.3 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.06 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 -0.37 8 -0.51 9 0.12 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 13 15 19 21 22 23 rings 6 16 25 26 27 28 29 rings 6 9 10 11 12 14 17 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C57A3C00000002 > 115.8998 > 50.754 > 10 15 11095887077303264751 10076449 9 18343584044912406137 10162869 55 18113616786339027702 10299344 5 18343302574294004875 10533779 47 13470423200674969165 11135609 127 18262238937276557868 11386260 185 16660650678551196220 11497681 19 18335698299888429230 11672396 167 18188485767185572946 12082328 90 18334572430779567949 12089408 11 18410012109841934048 12144603 126 18337675218518380105 13673619 4 17704347788755155649 14202775 3 18272374119228690102 14400156 96 17967536818493345060 150020 25 17167579410424607139 15065858 18 18131063793978071138 15247644 1 17418374692363318047 15461852 350 18411140204081510644 1577012 14 17313659344286112425 16120349 18 18040437712105736548 1754908 1 17131825473727147195 1754911 235 17749103388041123959 1818759 1 17989207036460025806 20554085 129 13840257126348789008 21267235 1 18412261757908788929 21315763 28 18335701611930842900 21362267 20 18131346414620515214 21792961 116 17676488332981088307 21895431 317 18261949628032047458 232437 2 18341894078862168490 23522609 53 18198087852662999809 23569917 315 18129668492069233326 23576562 1 15502950747770585735 23729398 52 18196092372877916081 24771293 8 8430317952620972123 249057 3 16298392387455590179 306946 40 14923948990304937094 3178227 256 15770055047033437694 335352 9 18114188515511693654 335507 130 18272367560311696054 4169191 19 9223237338945156513 44389302 135 18129940062824959034 445580 167 18260546753345025701 44802255 64 15140673688659635699 5219985 9 18272369789384184153 54039377 194 18410009975544180191 5470011 282 18114177553641922191 636775 8 18342739610986475815 6691757 9 11819285425640739649 67123 10 18411136935648269426 > 601.41 36.88 2.45 1.13 17.6 0.62 -0.1 -18.67 -5.02 -0.27 -0.44 -1.3 -0.07 -3.94 > 1287.848 > 332.5 > 2 5 10 $$$$