60184126 -OEChem-04252411593D 71 76 0 1 0 0 0 0 0999 V2000 5.1828 -2.0166 -0.8699 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7540 1.4282 0.6343 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -3.7831 1.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -4.1106 -0.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 1.7503 -1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8894 2.5253 -0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -2.0753 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 1.9350 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -1.1249 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.8144 0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 0.4657 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -0.7926 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 0.1501 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 0.7757 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 1.6580 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -1.1473 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -2.4001 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0333 1.9621 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 1.9930 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.9900 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 0.1637 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 -3.0698 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -3.0394 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 2.3678 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 1.8250 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4584 0.6476 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 2.8659 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -2.7705 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 2.0171 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -2.1085 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -3.1777 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 1.7161 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.8536 -1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -2.9229 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -2.2608 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9721 1.6040 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 1.7206 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 1.6144 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 1.6238 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 1.5176 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4183 1.5223 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -0.6844 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -0.8701 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 0.9927 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -0.1055 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 1.4560 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 2.5540 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -3.0921 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 2.9097 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.9591 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 1.2855 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 2.9994 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -1.9379 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -3.7910 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.3442 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 3.0531 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 -0.0662 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 3.9290 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -4.2038 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 1.9214 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -1.7972 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -3.6934 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -1.3392 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 -3.2390 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8976 2.1788 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0033 1.1369 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9586 0.8652 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 1.7986 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.6009 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 1.6270 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 1.4374 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 41 1 0 0 0 0 3 22 1 0 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 25 2 0 0 0 0 6 29 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 53 1 0 0 0 0 10 25 1 0 0 0 0 10 32 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 M END > 60184126 > 1 > 1 99 58 66 104 70 103 94 86 14 102 68 29 67 17 90 30 73 88 98 100 84 57 62 64 23 63 47 22 12 38 4 40 44 74 59 51 101 81 89 75 24 78 18 25 87 31 61 32 41 55 49 69 91 54 80 65 96 26 21 34 28 76 72 10 3 16 79 7 95 8 92 83 60 42 9 77 46 48 39 85 19 37 97 15 43 50 33 27 13 5 82 93 35 53 36 52 71 20 6 45 56 11 2 > 52 1 -0.19 10 -0.55 11 0.18 12 0.3 13 -0.18 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.19 21 -0.15 22 0.28 23 0.54 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.09 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 0.19 36 0.28 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 0.19 5 -0.57 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.36 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.66 9 0.03 > 8.6 > 14 1 10 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 9 13 16 20 21 rings 6 20 21 24 26 27 29 rings 6 28 30 31 33 34 35 rings 6 32 37 38 39 40 41 rings 6 7 11 12 13 16 17 rings 6 8 11 14 15 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396563E00000001 > 124.1209 > 71.226 > 10006869 2 18342734079960122566 10290309 65 18341345452076845774 10305334 12 17822002146659976202 10675989 125 17979073778268769809 10864689 126 18341903965855545030 11112241 14 17417240078241403664 11135609 187 18341331094375026825 11513181 2 18131072640709433806 11524674 6 18130784607332712772 12422481 6 18338510950286979034 12522641 33 18411133623770113501 12925494 130 18410009952866420979 13811026 1 18409730651243551019 14117953 113 18410578388295413564 14725015 67 18118120260742797314 15082195 135 17987520312165714886 15351339 4 18129942273767188224 15439362 3 18336827469035705565 15927050 60 18271236218080253470 16112460 7 18199199407911187273 20554085 129 18060125549009263504 20642791 35 18338800000715827975 20721686 56 18412265060496488018 23559900 14 18410859819762696933 27425 322 17313395568373756165 3298306 158 18271527601619874948 3411729 13 18410570665426581040 354706 109 18339629092771008210 3633792 109 18270964527524294161 4017518 198 18272938237122377334 4093350 32 17846781767279353383 4144715 1 18261967322669526970 4403749 210 17843392141231684056 5265222 85 18050575341951830708 6086070 43 17060328669236647616 6669772 16 18260824861130666875 99344 41 18410572885724739189 > 785.81 19.52 4.8 1.43 2.36 4.27 0.08 -18.35 2.38 0.15 0.26 -1.36 0.29 2.9 > 1732.746 > 423.7 > 2 5 10 $$$$