58388087 -OEChem-03282406513D 51 54 0 1 0 0 0 0 0999 V2000 -4.2038 -0.8048 1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.4308 -2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -2.1260 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8855 1.1063 1.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 0.6124 1.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4932 1.0754 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -2.2669 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -2.7951 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -1.2847 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 0.9954 2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -1.4186 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -2.6241 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -0.4311 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -0.9275 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -2.1330 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 0.8340 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 0.2440 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4626 2.3352 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -0.9721 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 0.3085 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 0.6172 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -0.6486 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 -0.1261 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6733 0.6725 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 2.7637 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 1.5821 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6425 1.9322 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 2.0875 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 1.8233 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 1.1077 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -3.8642 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -2.6925 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 0.5176 3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 2.0784 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 0.6514 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -1.1327 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -3.2840 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 -0.2761 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -2.4137 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -2.5675 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6529 -0.7366 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 2.9931 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 0.4806 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -1.1910 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -0.3044 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5352 0.0265 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5138 3.7448 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 1.7753 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4796 2.2661 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4111 2.6679 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 2.1926 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 21 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 25 2 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 58388087 > 1 > 1 92 107 73 11 51 74 89 38 117 105 61 124 43 36 100 66 44 63 67 33 138 45 80 70 99 26 65 78 54 75 9 69 83 8 110 109 49 96 79 24 29 116 119 55 104 71 17 18 130 101 88 62 118 12 94 25 113 129 125 3 76 13 128 111 23 84 131 137 86 139 106 90 6 72 122 22 108 19 102 135 60 27 15 39 103 42 82 127 120 85 81 64 95 48 98 126 68 10 123 34 35 77 140 32 114 4 91 40 16 112 87 53 59 141 46 115 20 57 47 50 5 136 30 56 93 7 2 14 142 133 52 58 31 134 21 132 97 41 121 37 28 > 43 1 -0.36 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.73 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.42 50 0.15 51 0.15 6 -0.14 7 -0.14 8 0.44 9 0.08 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 13 16 20 21 22 23 rings 6 4 16 21 26 28 29 rings 6 6 17 18 24 25 27 rings 6 7 9 11 12 14 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 037AEE7700000001 > 91.5066 > 40.629 > 10 15 18040720268264056261 10029044 110 18337950070941175061 10554248 39 17560807572320022742 10669705 176 17988928889829749254 10939801 23 17967819374947356228 11374522 79 10375880671010083308 11387372 6 9871163057426452753 11478447 183 18059277831183940221 12124843 1 16128666236532711032 13673619 4 8070028856744069527 13782708 43 8214145127499310870 13947930 73 8069733092469246360 14123256 34 8862943874727395678 14251764 30 10303804381089589865 14294032 229 18271804691673113855 14347424 109 17967807207520874962 14420673 8 9655566419288929533 14931854 50 17132115719095239081 15183329 4 15913332381336810222 15274700 208 17702929470743948960 15289351 153 17988926631452216338 15350500 185 17489293214445981520 15350500 55 18334573529684644573 15684393 108 9871746919126512216 15803439 3 16487254369829088687 16120349 189 18412262847949800230 16120349 21 8646774417720341015 16994733 274 18342447128767980791 19246450 95 13479401731577111455 195137 95 18334570222454461284 20105231 36 12751231533404875509 20775438 99 11885941131281437854 21033648 29 18259993651651666735 21095086 4 10591463041460784925 21196832 93 11311759701311761516 21403212 168 15502371211101483155 21585481 104 15482125868533084577 21585483 132 12102472329345612660 23516275 100 18334854970250000381 23522609 53 16734409277428537518 24771293 8 18335420154371456869 2748736 6 18343021055998622753 2838139 119 17488754367274330283 3103668 31 16556759018506531671 312425 54 15936414450376502049 3388396 114 17346605127321441201 3862424 121 12462702115227716069 3918712 181 18272646839969768632 393628 179 18060129960225968000 393628 194 18202294605973711169 4330586 98 13470109856935952772 44249763 50 17846201302449590895 445580 182 16515691065022916299 474113 269 11459012909418593577 4938544 92 18262522609920633395 5104073 3 14852475223629284887 5283384 27 18410007724332204301 54039377 194 8574715711037859560 5470011 282 11743835881032304272 636775 8 8502384351895848656 6697151 62 17627815019120970118 6712543 237 15863790599418519305 9896288 288 12108325029444221663 999808 66 11818989695112997280 > 575.11 25.08 2.99 1.79 5.72 0.51 -0.57 -25.71 -0.63 -1.71 0.56 -0.15 -0.11 1.28 > 1261.194 > 309.4 > 2 5 10 $$$$