HMDB0109871 RDKit 3D TG(i-19:0/13:0/a-17:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 -4.9601 -2.7743 -2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 -3.9551 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -4.4662 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 -5.6234 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -6.1064 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -4.8971 2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -4.3036 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -3.0686 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -3.3668 4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -2.0473 4.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 -1.1998 4.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 0.2031 5.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 0.9658 4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 0.4223 3.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 2.3243 4.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 3.0108 4.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2729 3.9562 3.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 4.5794 2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 5.4373 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 5.6394 1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 6.0235 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 5.0217 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 4.4732 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 3.4793 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 2.9535 -3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 1.9657 -4.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 1.4492 -5.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 0.6504 -5.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 0.1543 -6.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6804 -6.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -0.0691 -5.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5604 -1.0641 -6.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -0.4789 -5.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9573 -1.4945 -5.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3145 -1.0383 -5.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5451 -0.8112 -4.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0045 -0.3234 -4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5494 -2.1556 -3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 3.7473 5.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 4.3264 4.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 5.0594 4.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 5.2366 5.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 5.6279 3.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 4.7041 3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 5.1113 3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 4.1269 3.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9648 4.5755 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2205 3.7487 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 2.3004 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.1724 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 0.7610 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 0.0734 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -1.3410 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -1.9397 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 -3.3516 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -3.5028 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -3.9385 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -3.1611 3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -1.8613 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 -2.9077 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5611 -2.5114 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -3.7049 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -4.7623 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -3.6187 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -4.8304 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -5.3931 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -6.4764 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -6.4444 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -6.8738 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 -4.1866 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -5.3308 3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -4.0344 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -5.0393 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -2.3389 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -2.5097 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -4.0135 4.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -3.8058 4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -2.3204 6.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -1.6401 4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -1.6757 5.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -1.1266 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 0.1526 6.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 0.6808 5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 2.2647 3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 4.7772 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 3.4432 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 6.5254 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 6.8100 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 5.5201 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 4.1679 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 5.3226 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 4.0390 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.9882 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 2.6435 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 3.7601 -3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 2.4540 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.4574 -4.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 1.1626 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 2.2574 -6.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 0.8212 -5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.1570 -4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.3703 -4.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 1.1037 -6.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.3283 -6.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -1.0124 -7.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -1.6781 -5.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 0.8180 -6.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 0.2413 -4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 -1.9962 -5.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -1.3389 -7.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 0.4879 -6.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8958 -0.3517 -4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6471 -2.4401 -5.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 -1.6299 -7.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 -0.0556 -6.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1097 -1.7338 -5.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8647 -0.0803 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6601 -1.1968 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1590 0.3881 -4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2107 0.1085 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8662 -2.8814 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 -2.6014 -3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3256 -1.9779 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 4.6047 5.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 3.0537 5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 6.6157 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 5.7419 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 4.6592 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 3.6942 3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 5.0190 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 6.1584 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2630 4.2673 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 3.1194 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 4.7121 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 5.6072 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7992 3.7803 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8758 4.1485 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9659 1.8544 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4816 1.7593 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 2.8488 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9797 2.5459 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 0.7228 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 0.1638 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 0.6482 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 0.0989 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 -1.9586 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -1.3302 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 -1.3411 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 -1.9626 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -3.9690 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 -4.4257 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -3.7181 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -2.6541 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -4.9979 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -3.9538 3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -3.7121 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -2.9588 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 -2.1981 3.5564 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 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 36 38 1 0 16 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 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 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 16 84 1 6 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 37118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END