5280441 -OEChem-04252411573D 51 54 0 1 0 0 0 0 0999 V2000 -0.5168 -1.9413 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.7872 -2.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -2.7587 -2.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -4.3991 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 0.7274 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -3.2048 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -1.8413 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 2.8638 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 4.2052 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 1.6132 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -1.7618 -1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5794 -2.9664 -1.5064 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2831 -1.8038 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2684 -3.1559 -0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 -3.1489 0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1173 -0.5442 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -3.2267 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 0.7026 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.6336 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.8542 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 0.5205 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 1.7690 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 3.1556 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.9534 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.1290 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 1.8647 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 2.9238 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 0.7204 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 2.8393 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 0.6361 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 1.6955 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -0.8624 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -3.8721 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -2.6788 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -2.3659 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -3.9990 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.3699 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.1470 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.8078 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -3.5325 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -5.1095 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 0.4535 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.3845 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 4.0833 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.7072 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 3.6703 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 3.8223 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.1131 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 3.6693 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -0.2564 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 2.4334 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END > 5280441 > 0.8 > 1 5 8 9 10 3 7 11 2 4 6 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.42 14 0.28 15 0.28 16 -0.14 17 0.28 18 0.08 19 0.08 2 -0.68 20 0.09 21 -0.15 22 0.08 23 0.47 24 0.05 25 -0.14 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.15 45 0.45 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.16 50 0.15 51 0.45 6 -0.68 7 -0.53 8 -0.53 9 -0.57 > 4.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 16 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 5 18 20 23 24 25 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 57 > 005092B900000001 > 96.4115 > 91.4 > 10764073 3 17683824467962570259 107951 10 18260272988008606490 1100329 8 17475801948601034025 11513181 2 17987791900232731927 11578080 2 17242435141454637503 12035759 4 17914302871321254679 12156800 1 16736120095355560202 12422481 6 17693060034970698258 12539773 59 14962263997492933926 12553582 1 17692526028574679564 12788726 201 18265891539666050632 13140716 1 18341336712192620305 133893 2 18047442588083165773 138480 1 17834395618716494698 14251757 5 18048329026552789916 14659021 117 17694482034243871016 14790565 3 18339367464923042241 14844126 61 17907570681983523984 15274700 242 18192407849335391864 15420108 30 17846229843319402751 15664445 248 17622452640718622055 15927050 60 18340771442877087989 16719943 64 18409729608162415224 19319366 153 17680421453677808680 19591789 44 18268145534102424709 20028762 73 17841155764556011479 20642791 35 18124042234632980037 20905425 154 18270402668296809093 21133410 221 15961116882789350818 21133410 230 17611798613627321714 21133665 82 18411140239153379524 21421861 104 18191872219268182649 22311459 1 18412546544495909825 23366157 5 17972607580086476361 23419403 2 17335402272108043202 23559900 14 17768246808571858885 23728640 28 18055353801836316462 24771293 8 16685671941793795793 3178227 256 18122072172411613411 3298306 158 18341898459116874708 3383291 50 18123747814794203042 3411729 13 18339929191158430721 5265222 85 18269847578730333652 5939293 188 17475793152396663844 59755656 215 18411418419346809797 6138700 20 18340487875623394446 > 579.27 7.72 6.1 1.67 6.3 2.36 -0.3 -7 0.18 -0.08 -0.89 0.02 2.81 -0.46 > 1278.76 > 307.9 > 2 5 10 $$$$