71759521 -OEChem-04182408543D 65 69 0 1 0 0 0 0 0999 V2000 -3.8003 1.4796 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -3.8972 1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 3.8801 1.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -3.2360 -1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 2.4593 0.8948 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -0.2447 0.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -2.7244 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 0.7375 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 1.5618 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 1.8668 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 0.5598 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -0.6263 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -1.6532 0.6517 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3621 -1.6608 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.0420 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 0.3313 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 -0.5182 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.3755 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 3.5092 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -2.5635 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -0.2994 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 -0.1200 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 0.1218 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9526 0.7735 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -0.4474 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 4.1962 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -3.1380 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 -1.2000 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -2.5257 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 5.3451 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 6.0388 -2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -4.5890 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 1.0767 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 2.0639 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 2.5092 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 1.5739 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 0.0201 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 1.5292 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -2.0143 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 -1.5711 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -3.6278 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -2.3095 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -2.5013 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -1.2114 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 0.4817 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0224 0.3708 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3535 -1.0174 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 -0.7625 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 0.7972 -3.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 1.7926 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0062 0.8235 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.5860 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 4.5682 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 3.4633 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -4.1614 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -0.7350 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -4.4583 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 6.0863 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 4.9800 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 5.3384 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 6.8580 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 6.4551 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -4.6531 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -5.1967 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -5.0027 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 57 1 0 0 0 0 3 19 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 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 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 71759521 > 1 > 1 13 28 4 21 30 11 10 27 15 19 26 6 31 9 20 7 8 29 14 5 25 17 23 24 22 18 3 2 12 16 > 30 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.57 17 0.06 18 -0.15 19 0.57 2 -0.68 20 0.28 25 -0.15 26 0.06 27 -0.15 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 41 0.27 5 -0.51 52 0.15 55 0.15 56 0.15 57 0.4 6 -0.66 7 0.03 8 0.16 9 0.22 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 14 15 18 rings 6 15 18 25 27 28 29 rings 6 6 8 11 12 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F6A100000001 > 78.163 > 66.157 > 10305334 12 17682359819583818762 10556698 54 17609456520884933373 10930396 42 18047997897970477970 11045515 52 18123473782715910000 11115154 58 17631999855439811921 11297750 10 17825419472034061771 11445158 3 17901147159002582427 11477941 20 18124052130765203542 11578080 2 18043256936083851997 12160290 23 17192668938689092258 12788726 201 17688033011614708650 13149001 5 18335424569181254803 13540713 4 18189057658822586931 140371 6 18412552015518522952 14347332 77 17767124198921961406 14508225 48 18269839709869698870 14556957 393 18048343075585403662 14705955 166 8854297143958080972 15160629 57 18042115639553618800 15163728 17 17973722772898462693 15198563 99 18050290258843655836 15361156 5 17625567613216739438 15439362 3 18410289246396124429 15775530 1 18118125994434597195 16628084 112 17545615456555138771 16988056 13 18337373960068372477 20775438 99 17840553154716648511 21304303 282 16677498189837706500 21641784 216 18123488080973126078 22182313 1 18191025814521449547 23536364 44 18049995593816319127 23559900 14 18342170111218205147 23929065 36 17690261726575673162 24771750 20 18120105136949894972 4015057 19 18412267220289888955 4017518 198 18057034938837767096 44802255 64 17542516380390997764 4616759 239 12110371315294664710 46194498 28 18263347201366824613 5080951 261 16980934880706485182 5081480 168 18339911620357604613 5104073 3 8284188365266155070 57527573 199 16386415800625061165 > 620.12 10.42 7.3 2 9.92 9.24 0.47 -4.34 7.4 -14.23 3.02 1.29 0.55 2.1 > 1339.784 > 342.5 > 2 5 10 $$$$