440946 -OEChem-04262408473D 66 68 0 1 0 0 0 0 0999 V2000 -0.2420 1.9738 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 1.1638 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 0.3872 -0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -1.1423 0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 -1.5910 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 3.0417 1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 2.8199 2.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -0.1177 -2.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -0.3147 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3631 -1.1765 -1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 -2.4424 1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 -1.2612 1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 4.5562 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.7188 -2.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -0.4430 3.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -3.2362 1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 2.3380 -0.4474 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5388 1.8905 0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4638 3.0098 0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4145 2.1419 1.5776 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7394 -0.8744 -0.6293 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9721 -0.8015 -1.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9552 -0.9377 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2156 0.5327 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 -0.0759 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2679 -1.0531 -0.5494 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6423 -0.7162 0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0367 -2.3235 0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5733 -2.1647 0.6402 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5437 0.5017 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 3.2561 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -1.9729 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 0.2355 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -3.4852 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 2.6708 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 4.0351 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.2223 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -1.8038 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -1.4666 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.4782 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -0.2409 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 1.0062 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -0.2058 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 -1.6200 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 -3.2016 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 0.4884 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 0.9979 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 2.9278 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 3.3229 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -2.0402 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -2.9512 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 1.1023 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 0.5793 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 3.5493 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -3.9508 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -4.1765 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 3.6414 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.0160 -3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -1.2753 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -1.9504 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -2.4187 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -1.4015 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 5.1244 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -2.4364 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 0.1869 3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -4.0935 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 54 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 22 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 33 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 34 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 440946 > 1.2 > 1 2 14 7 16 8 12 10 19 6 17 11 18 20 13 21 15 3 4 5 9 > 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.56 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 4 -0.56 5 -0.56 54 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 > 13 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 17 18 19 20 rings 5 4 21 22 25 27 rings 5 5 23 26 28 29 rings > 34 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BA7200000001 > 115.7007 > 152.482 > 12553582 1 18339658826813598363 12633257 1 18266472077510873683 12712778 12 18044066095254080570 12788726 201 18261109664432595282 13402501 40 18272642476303490178 13631057 29 18411140242804697070 14251757 5 18187652452523133826 14725015 67 18338215138255805667 14840074 17 17774723194162974446 15420108 30 17053575653966710280 15463212 79 18044090151044359180 161222 619 17557679620705648096 17357779 13 18343863337855943167 17980427 23 14764355980991672699 20600515 1 18266201563406311911 20764821 26 18191021403252783243 20775530 9 17901957666122979267 22440779 20 16695325925100584974 23557571 272 18271813402034782774 3027735 51 18339645534032443611 35225 105 17614883662876192759 469060 322 18189072957210790833 57307002 85 18271823310725340838 6004065 56 17914879062759134295 > 605.8 10.37 4.44 2.37 9.08 2.84 0.47 -5.77 -0.53 -5.7 0.86 1.58 0.33 1.27 > 1265.726 > 343.7 > 2 5 10 $$$$