59673783 -OEChem-04192423223D 44 46 0 0 0 0 0 0 0999 V2000 1.4894 2.5647 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 0.3247 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 0.6775 0.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -2.0945 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -0.7702 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -2.7206 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 0.3794 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 -0.6958 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.6036 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -4.0518 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.0108 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 0.5286 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 1.3749 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 1.6782 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 0.3123 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -0.2810 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 1.9532 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -0.6302 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.6039 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -0.0500 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 -1.0726 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1327 -1.3671 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 0.3625 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 -0.6404 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -2.0026 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 -2.7857 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 -2.8786 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -2.0522 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.5822 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -0.5902 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 2.5375 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -3.9246 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -4.7674 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -4.4814 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3740 0.5865 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 2.6305 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -1.0373 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 2.9634 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -1.6383 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 2.3507 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -1.6345 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -2.1606 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 0.9583 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0541 -0.8525 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 59673783 > 0.8 > 1 14 16 3 21 18 7 8 12 22 6 23 20 10 17 13 11 5 15 19 4 9 2 > 34 1 -0.57 11 0.09 12 -0.15 13 0.54 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 0.31 21 -0.15 22 -0.15 23 0.16 24 -0.15 29 0.15 3 -0.62 30 0.37 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.14 7 0.12 8 -0.15 9 -0.15 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 2 donor 1 3 acceptor 6 11 15 16 17 18 19 rings 6 3 20 21 22 23 24 rings 6 5 7 8 9 12 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038E8CB700000001 > 76.521 > 35.522 > 10299344 5 18202286917670137293 10595046 47 18341896281383702545 11045977 3 12103839085809803885 11135609 187 18409448111173038465 11315181 36 17846501470073396809 11524674 6 15841552998643631533 11796584 16 17632581578162176687 11963148 33 18261104222831325331 12107183 9 17693665813883885513 12236239 1 17989490736145074673 12516196 113 18202282519861321432 12596602 18 17418094338351166402 12788726 201 17418101970571387721 12838862 33 18338499924910497872 13150687 139 18115892827153984468 13402501 40 18334298694753896666 13533116 47 18343302552460401122 1361 2 18410575084721783474 13685833 64 18408889563982822153 14251764 18 17988928894752028173 14347332 77 18336540517622264645 14617045 38 18410016537425857854 14681490 219 18409729538915716697 14840074 17 18202279208620826343 15110567 62 18409729543437550274 15183329 4 18411414008410082727 15348495 7 11815602125747410733 15483637 11 18048318035389159554 15537594 2 18272928332162881967 16993438 75 17971479747592791498 17492 89 18122623847553980646 17857418 61 18413669110842680551 19427546 62 18193277618941682184 20028762 73 18271242717373665646 20511986 3 17988914591661652045 20645477 70 18342741776314468910 21236236 1 18411139100544557721 21267235 1 18342463612884085476 21279426 13 18190175681664229053 21285901 2 17531243924751332302 21315763 178 18413670210196052935 21623969 137 18260841409518339299 220451 1 18201723963933282597 22224240 67 18340762741574046264 22956985 138 17681820823391779818 23516275 137 17487926499386038118 23522609 53 18125753211954821793 23536379 177 18131635595141801249 23559900 14 18263640834958320841 23569914 152 17254234997465609511 239999 70 18201726124634311262 25222932 49 18272645757896083446 2871803 45 18409170991946968542 3004659 81 18333732416575159148 314194 84 18410857668142304787 33824 294 18409166589668930122 345986 75 17988357049082548177 4073 2 18336269062814766443 4325135 7 18341895203293975580 4340502 62 18341326760847431178 46194498 28 17603587456384951148 463206 1 18340766052181669086 465052 167 18131355232076142012 5104073 3 18200870656684157856 54446538 1 10665222657622324391 5486654 2 18338241561538110932 59755656 215 18261110776834393026 > 478.08 17.6 2.91 0.8 13.2 2.51 -0.02 2.25 -1.15 -3.72 0.38 0.42 0.19 -0.67 > 1035.052 > 260 > 2 5 10 $$$$