60386179 -OEChem-03292401443D 48 51 0 0 0 0 0 0 0999 V2000 -4.3857 2.6640 -1.1715 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 1.3272 2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2073 0.0503 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 -0.2760 0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 0.3783 0.8562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -0.9195 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -0.7748 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 0.7582 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 1.1919 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -2.0779 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 0.0045 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 0.9992 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 0.5912 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 2.0338 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 2.2131 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 2.6394 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -2.4159 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -0.3930 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -2.8162 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 1.1261 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 1.1551 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 0.5217 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -3.4922 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 0.3312 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -3.8924 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 1.8503 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 -4.2304 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 1.4528 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.2763 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -0.1850 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -1.8350 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -0.7056 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.1996 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 2.6930 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 3.4523 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 -0.2132 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -1.8484 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -1.2693 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -2.5981 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 1.4458 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 0.4293 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4020 1.3973 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -3.7548 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 0.0206 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -4.4658 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 2.7229 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -5.0677 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 2.0163 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 8 2 0 0 0 0 3 22 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 60386179 > 0.8 > 1 70 77 130 182 125 164 71 42 155 91 100 180 64 165 87 188 2 185 107 96 79 137 75 177 21 160 48 98 28 131 78 170 181 103 189 186 126 23 94 139 104 38 49 32 142 88 61 67 44 14 184 123 63 138 122 105 178 148 46 119 190 26 89 153 115 150 176 141 65 36 118 73 151 132 10 171 159 133 158 27 128 86 149 30 57 117 90 58 55 147 179 120 51 183 167 84 85 112 80 7 33 41 169 54 72 108 25 101 22 93 45 18 157 161 24 110 145 19 121 135 83 175 5 31 172 66 37 109 95 74 4 102 9 106 146 35 152 166 92 140 68 124 99 113 156 16 168 34 56 129 76 174 81 15 13 12 162 43 173 47 136 82 29 53 111 11 60 127 134 39 62 114 97 6 40 163 8 17 3 187 116 69 154 59 144 143 20 52 50 > 42 1 -0.33 10 -0.14 11 -0.14 12 0.12 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.29 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 0.44 7 0.44 8 0.54 9 0.09 > 6.6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 6 1 5 12 14 21 22 rings 6 10 17 19 23 25 27 rings 6 11 18 20 24 26 28 rings 6 9 12 13 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03996B8300000001 > 88.3154 > 35.541 > 10815517 723 18126846221608344519 1100329 8 18266461086388518833 11014199 57 17617377719846052850 11488393 25 17912652306251308271 11991303 11 18335703870487814950 12156800 1 18052004650668570815 12788726 201 18191853720865442786 12969540 114 18337100203131516004 13149001 5 17988635341990002784 13257819 37 18336279967710305438 13911987 19 18410571756317269093 1454969 45 18409164424941953781 14765038 42 18130520660671386059 14787075 74 18130784547023841677 14790565 3 18411699842135722193 14840074 17 18335143094030198013 15131766 46 15070335842180852070 15575132 122 18333730191550219197 15775530 1 17483934340564011400 17357779 13 17841983679394220750 173720 79 18187355520280222122 17492 54 18338781378381087735 17980427 23 17240774951684494277 20197701 30 18336265648099371334 21033648 29 18340756083742417064 21344244 181 17703800184261233198 21521721 280 18342463642331938257 2260408 40 18051445936249287473 23227448 37 18337956813469507020 23559900 14 17687169903576637323 3052486 1 18337105778030844327 3298306 158 18339633421934037730 3729539 64 18128263281542384238 3759504 43 18408321094590405870 4058900 60 18267590100457744705 4258327 124 18043549389593661604 437795 70 17986094426363415839 469060 322 17459177624625116134 5171179 24 17484512687859020672 5486654 2 18411984662881036585 6669772 16 18272090448943000846 > 558.38 12.38 4.39 1.4 6.14 5.47 0.01 -9.67 1.71 -3.07 0.71 0.22 -0.04 0.67 > 1205.476 > 305.7 > 2 5 10 $$$$