HMDB0296718 RDKit 3D DG(LTE4/0:0/22:0) 143142 0 0 0 0 0 0 0 0999 V2000 -17.2444 7.1605 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9690 5.9229 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5768 5.4077 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2525 4.1788 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8663 3.6922 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7317 3.3596 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4992 2.2231 2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3145 0.9274 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4715 0.8402 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5866 0.4433 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2617 0.0137 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3917 -0.3791 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -0.8195 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1922 -1.2097 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7953 -1.6892 -1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3342 -1.5879 0.4756 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -1.2060 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -2.2743 0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9964 -3.5041 1.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.9425 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 -0.8808 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -2.7618 1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 -2.8095 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.7864 2.7359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6616 -2.1803 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -0.3668 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -0.2520 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 0.9739 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 1.9724 1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 1.0581 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 1.3947 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 1.5081 -2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 0.2322 -2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.9819 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 -1.1277 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -0.1270 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3892 -0.4823 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7075 -1.7793 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1670 -2.1106 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0885 -1.0521 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 -0.9039 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4944 0.1117 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9529 0.1902 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6953 0.5389 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1924 0.5653 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9924 0.9020 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6755 2.2377 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9695 3.3881 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4380 3.4288 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3581 3.5879 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -3.1665 -1.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7170 -3.8484 -1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0361 -3.7809 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1313 -5.2471 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 -5.9196 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3499 -7.3285 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5372 -7.7710 -1.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3128 -8.1590 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2216 7.6050 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4934 7.9473 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2055 6.9255 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9281 6.1626 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6922 5.1139 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8538 6.2102 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5868 5.1377 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9894 3.3802 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3238 4.3576 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4124 3.0658 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2023 4.6855 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8558 4.2633 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4352 2.2711 3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3007 0.5452 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0129 0.1520 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5015 1.1239 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8828 0.4466 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9441 -0.0006 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7000 -0.3636 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7472 -0.8323 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 -1.1912 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0924 -1.1370 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -1.1049 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -0.2208 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -2.3317 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -4.2174 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -3.3111 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -2.9016 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -3.8480 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 -1.8325 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -3.1765 3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 0.1660 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 0.1629 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 1.8041 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.0585 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 2.3433 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 0.6237 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 2.2641 -2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 1.9831 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 0.0255 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 0.4329 -3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -1.1911 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -1.8917 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 -2.1315 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 -1.3408 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 0.1170 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 0.8337 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6874 -0.4845 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9041 0.3867 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 -2.5862 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3103 -1.8746 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -2.2270 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3506 -3.0896 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1070 -1.5113 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0172 -0.1609 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8529 -1.9272 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6922 -0.6691 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1219 1.1614 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0370 0.0343 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4068 -0.6936 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1788 1.0357 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5654 -0.0404 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 1.5905 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3336 1.2439 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4586 -0.4632 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0596 0.8645 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7406 0.1363 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2641 2.3737 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6066 2.3444 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 4.3273 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3776 3.3863 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5652 4.3266 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7431 2.5739 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0333 2.7168 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0276 4.4871 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7967 3.6913 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -3.1841 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -4.3338 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 -3.6729 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9468 -3.2527 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2089 -5.7460 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1946 -5.3790 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0186 -5.8189 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2171 -5.3536 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3729 -8.2194 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 15 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 12 77 1 0 13 78 1 0 14 79 1 0 15 80 1 6 17 81 1 0 17 82 1 0 18 83 1 6 19 84 1 0 19 85 1 0 23 86 1 0 23 87 1 0 24 88 1 1 25 89 1 0 26 90 1 0 26 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 6 52136 1 0 53137 1 0 53138 1 0 54139 1 0 54140 1 0 55141 1 0 55142 1 0 58143 1 0 M END