5736605 -OEChem-05102409403D 50 52 0 0 0 0 0 0 0999 V2000 -2.3225 -0.4833 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 3.0123 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -1.8591 0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 -0.8406 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 0.3982 0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -1.8492 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 -1.2480 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -2.7990 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -1.0940 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 -2.0596 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -0.2324 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.8001 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 2.0650 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -0.9136 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -1.1623 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 3.1651 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -0.5655 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -0.3305 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 -1.6270 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -2.2185 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -2.4536 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 4.4581 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 0.3318 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 -1.8987 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 5.1641 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 4.2404 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -2.3944 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 -0.2973 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 -1.9494 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -3.7220 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 -3.0727 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 -1.3087 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 -0.0667 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -1.4968 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -2.7549 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -0.5379 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 1.1230 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 2.2838 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 0.4764 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -2.8677 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2844 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 1.1232 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 -0.2358 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 0.8240 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 4.8590 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -1.0454 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 -2.7706 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -2.1065 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 6.2145 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 4.2940 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 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 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 5736605 > 0.8 > 1 38 175 100 173 171 49 62 106 170 111 103 8 174 20 122 147 19 157 52 101 89 64 167 34 144 47 118 112 7 137 148 134 113 74 151 80 129 65 39 160 25 132 30 155 114 50 98 87 46 150 178 115 82 91 76 135 11 141 109 42 176 146 61 121 125 72 22 159 131 44 154 133 73 55 120 145 78 152 130 9 54 142 156 14 124 139 69 166 119 24 45 58 172 97 138 37 102 3 158 56 26 75 67 96 163 165 32 63 68 35 21 164 108 81 5 136 107 116 93 127 48 105 51 27 128 41 15 29 86 60 168 70 123 143 84 169 18 57 177 10 4 104 153 161 31 140 85 126 88 40 16 77 12 79 53 33 23 95 92 110 6 90 2 83 162 99 13 71 94 117 59 43 66 36 149 17 28 > 31 1 -0.57 11 0.62 12 0.12 13 -0.11 14 0.54 15 0.09 16 0.09 17 -0.14 18 -0.15 19 -0.14 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.01 3 -0.57 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 45 0.15 49 0.15 5 -0.54 50 0.15 6 0.3 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 16 22 25 26 rings 5 6 7 8 9 10 rings 6 15 17 18 19 20 21 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0057889D00000001 > 65.0426 > 40.599 > 10369192 42 17057777863349989280 10411042 1 18409733962626393707 10556698 54 17466733404971626869 11045515 52 18334853913918977573 11265709 11 18411700976359899179 12293681 160 17967527952641355947 12553582 1 18409732867673763371 12788726 201 18189609441433556275 13004483 165 18339911637321013355 133893 2 18053401060637630569 13540713 5 17680991791323522114 13590594 115 18409173182518018217 13690498 29 17981911656598504182 13757389 114 18055367833568994433 138480 1 14878624448473189192 13911987 19 18115041799904699382 14068700 675 18060413634420540595 14251757 5 18191574264844998141 14347332 77 18267304223272060990 14508225 48 18411694383395254109 14556957 393 18261409818670372572 14910302 57 17630905797681939246 15439362 3 18121493824705335325 16087824 20 18121781630902151345 167882 2 17976820105648714437 16992727 255 17898840254780219189 17539 30 18267857290241528813 1813 80 18202281433223877343 20101258 96 18410581651763325777 20775438 99 17691382523565911623 2132832 1 18041269960191498482 21344244 246 17908418404841786662 23559900 14 18266453394196959691 23929065 36 18121474909595050136 24771293 8 18199742717010864368 24771750 20 17539986382074521205 255183 313 17912097053411882489 3388396 114 18262535787708804636 4280585 95 18341039796090587698 4353968 344 18339368470989115606 46194498 28 17975387408371097279 463206 1 18334861661734556890 531348 171 17907023881144753522 532947 4 18050011296180225728 5969126 39 18340199705351838382 6608658 132 18337972142207325750 6669772 16 17619074270619212260 6700243 42 17843992285263811748 7164475 11 18265613187220273494 7471813 234 18409168818329559268 > 507.5 11.28 5.77 1.41 3.02 11.3 -0.19 -13.77 -5.02 -0.97 -0.79 -0.76 -0.72 -1.86 > 1089.814 > 281 > 2 5 10 $$$$