NMPC 1135-Hydroxyandrographolide (44575259)
  -OEChem-12162301423D

 58 60  0     1  0  0  0  0  0999 V2000
    4.7369   -2.4888    0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -0.3018   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    1.7989    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -0.9605    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -2.1295   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    1.2506    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.0345   -0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4449    0.5722    0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8186   -0.1998    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0598    0.7084   -0.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1589   -1.5502   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.7120    0.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5662    2.1000    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.3047   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.1435   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    2.8196    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    2.2159   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    0.1183   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    0.0241   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.3021    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.3925    0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8184   -0.1688   -0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6890    2.9888   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.6865   -0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0193    0.1523    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -2.0500    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4575    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.5574    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -2.0396   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -1.6918    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.8323    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    2.5208    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.3321   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -2.3376   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -3.3554    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.1900   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -0.2429   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.3994   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    2.7526    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    3.8861    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.9608   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.4858   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    1.0673   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.6050   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.3061    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    0.3465    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -0.3576    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -0.0354    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -3.4090    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.2614   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    2.6162   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    4.0560   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -0.1534   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -2.1950   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    1.9478    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -2.9728    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -2.1212    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.8642   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 49  1  0  0  0  0
  2 19  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  1  0  0  0  0
  3 55  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 58  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44575259

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
8
22
23
9
16
13
26
17
11
19
12
24
15
4
10
5
14
21
7
3
18
6
25
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
12 0.28
16 0.14
17 -0.28
19 0.28
2 -0.68
21 0.28
22 0.06
23 -0.3
24 0.28
25 0.66
26 0.28
3 -0.68
4 -0.43
49 0.4
5 -0.68
51 0.15
52 0.15
53 0.4
55 0.4
58 0.4
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
5 4 22 24 25 26 rings
6 7 8 10 13 16 17 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02A82A1B00000001

> <PUBCHEM_MMFF94_ENERGY>
89.6843

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186804694840213864
11089746 13 11743839136106051406
11405975 8 18412830213867969553
11796584 16 17458335330209505963
11963148 33 18335134306765390226
12107183 9 17909273472938333417
12422481 6 17632577141107486878
12553582 1 18411408519088470246
12596602 18 17060054903705439786
12633257 1 17988933283971214857
13103583 49 18272943699945945129
13140716 1 18194953274503709352
13464513 79 18272090522020046300
13544653 18 18261387832284364591
13583140 156 18270100349532990420
14341114 176 18272937115344329457
14787075 74 18259985985556497034
14790565 3 17760088818989270620
14863182 85 18410302402091682782
14955137 171 17632582660546929192
15142383 8 17676487195068326037
15537594 2 18410578383288094399
15788980 27 18411418427783789207
15927050 60 17837493321303972156
1601671 61 18343586252478389638
17349148 13 17822014219838982723
17492 89 18265335187146444651
17857418 61 18411412934457353063
1813 80 17530967964312403389
18222031 100 18271800246265079596
18785283 64 18190739937077153120
19141452 34 18341612595184396221
20028762 73 17987512783019701302
20261772 1 18130783481930215126
20739085 24 18335422434213405860
21267235 1 18411709789258172590
221490 88 18263368143236703067
22950370 63 18408044000385190224
23402539 116 18408321094711562779
23522609 53 18193308284391445508
23557571 272 18271251495347321668
23559900 14 18409162247087988737
23622692 118 17987226910850358975
314194 84 18409166627453587579
335352 9 18410575064064325853
3421961 26 18410011073858458785
350125 39 18412263956658218416
3737641 26 18269280075573423758
465052 167 18413394228762205534
5104073 3 18268985398040766992
8863177 126 17897459508582884307
9709674 26 18190183567345568763

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
12.36
2.94
1.2
6.71
0.72
0.2
-6
-2.41
-0.1
0
-0.2
-0.09
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.932

> <PUBCHEM_SHAPE_VOLUME>
279.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
