11454027 -OEChem-10012103243D 56 59 0 1 0 0 0 0 0999 V2000 1.0032 1.4506 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 0.6187 1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 3.5364 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 1.8647 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 2.6241 2.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.7524 -3.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.6306 -0.1146 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.3400 2.4853 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -2.7818 -1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -1.0080 -1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -4.4896 0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 3.3020 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8813 2.9561 -0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2227 2.1740 1.4171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4771 2.5524 -1.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8744 1.7647 0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4510 2.1164 -2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 0.1833 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -1.1779 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 0.9471 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 0.4605 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -0.8125 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 -2.0486 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 1.2379 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -1.3055 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -2.0062 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 -2.9007 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 0.7420 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -0.5278 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -2.8266 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -3.7214 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -3.6843 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -1.8471 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 4.2320 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 3.8034 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.3087 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 3.3852 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 2.5957 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 1.2412 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.9256 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 3.8760 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 1.0727 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 2.7664 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 1.0404 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 1.9295 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -2.2970 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -1.3412 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 -2.9364 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 1.3470 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -4.3847 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 2.8871 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 -1.8992 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 -5.0116 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -1.8551 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 -0.8460 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -2.1252 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 11 32 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 31 2 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M CHG 1 7 1 M END > 11454027 > 0.8 > 1 109 82 142 54 24 129 124 126 4 106 87 42 118 70 101 105 29 7 72 28 59 75 73 90 113 103 41 127 8 23 43 112 128 46 88 139 65 64 47 12 45 94 68 133 92 17 22 137 110 63 117 52 20 136 66 78 58 130 25 76 74 36 114 119 56 122 93 99 11 35 34 132 6 85 79 5 13 9 120 44 134 100 95 18 102 27 97 30 49 50 37 84 121 14 135 21 38 141 107 48 69 2 31 86 138 71 131 55 16 60 33 108 111 26 32 81 104 3 115 62 98 123 77 89 10 51 140 96 83 19 125 53 91 57 40 67 116 39 15 80 61 > 46 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.09 19 0.85 2 -0.36 20 -0.18 21 0.03 22 0.92 23 0.09 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 33 0.28 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.36 > 6.2 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 7 18 19 20 21 22 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 53 > 00AEC64B00000001 > 118.1297 > 91.453 > 10675989 125 18271812366626704080 10721379 63 18342740702166430699 11045515 52 17829048714887344499 11370993 70 18124038085731800676 11421498 54 17551485053635989967 11578080 2 17898833674204012309 11582403 64 16412639445110452880 12422481 6 17970037055282196968 12788726 201 17544210285042166034 133893 2 18336839610491195691 13540713 5 18202279179199249977 14068700 675 18199478658379174564 14415361 192 17605545545608736866 14844126 61 15684287479616980692 14955137 171 17695381116811715779 15439362 3 18335139799589918977 15664445 248 18128259986812513814 17980427 23 17986385590901818447 1813 80 18118390757519375443 18681886 176 18059574642244905846 20567600 347 18268986677556067515 20600515 1 17626387814066220795 22907989 373 17180543983634324855 23366157 5 18335695023250512291 23419403 2 17979325609248912416 23559900 14 18261391131732221699 23598288 3 17104807419542473976 25147074 1 18202008686364192449 25222932 49 17414132927686666551 3298306 158 18198345254663500650 4017518 198 18269556212722923822 474 4 18187080702418547411 5081480 168 18262789645791769319 5265222 85 17979642556899168984 6669772 16 17559384975755808896 9981440 41 18192428804048234539 > 614.56 9.74 5.56 2.11 15.65 2.19 -0.74 -0.2 -2.59 -8.98 0.97 -1.53 -1.31 -0.2 > 1341.05 > 330.6 > 2 5 10 $$$$