NMPC 970-Diosgenin (99474)
  -OEChem-12012313153D

 72 77  0     1  0  0  0  0  0999 V2000
   -3.3374   -0.8855   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    0.2568    1.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326   -0.6562    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.9180   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1513   -0.4481    0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8799    0.7686    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5709   -0.6501   -0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1871   -0.7418    0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4910    0.4868    0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9413   -1.4373   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    2.0036    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    1.4297   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8723    1.9013    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.3492   -0.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1364    0.2985   -0.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5194    1.1516   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.0188    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -1.1082   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    1.2383    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    2.7091    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.4676   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.1404    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.8056   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210   -1.3588   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    1.0045    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -0.6113   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576   -0.4651    0.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8638   -0.6654    0.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7857   -0.8004    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766   -1.8018    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.4928    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    1.0372    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -0.6281   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -1.1371    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.3349    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.5996   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -2.4154    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.9111    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    3.0008    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.6926   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.2191   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    2.6324    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    1.0442   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.4546   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    2.1692   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -2.8007   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -2.2268    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.0528    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    2.3002    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4604    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    3.1318    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    2.5379    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    0.4193   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246    1.4459   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -3.1493    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.6247   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.2787   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.8798   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -2.4066   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.1972   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.3472   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    1.6163    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697   -0.4029   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -1.5837   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -0.7569    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3900    0.2853    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -0.7423    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7654    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -1.8137    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -1.6856   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3983   -2.7751    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3841   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  1  0  0  0  0
  3 72  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99474

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
14 0.14
15 0.56
17 0.14
18 -0.28
2 -0.56
22 -0.29
24 0.14
27 0.28
29 0.28
3 -0.68
55 0.15
72 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 6 8 12 15 rings
5 4 5 6 8 10 rings
6 14 18 19 24 25 27 rings
6 2 15 21 26 28 29 rings
6 4 5 7 9 11 13 rings
6 7 9 14 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001849200000001

> <PUBCHEM_MMFF94_ENERGY>
102.2066

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261386793894211968
10050765 1 18123751954551189353
10299344 5 17632296787312606951
106641 1 17275381028059660426
11135609 99 18268149932687435095
11315181 36 18040439888504259273
11646440 116 18202286913696962928
11719270 70 18260827094851543730
11963148 33 18259979405256267442
12166972 35 18334579052923358084
12236239 1 17561083600660665681
12516196 113 18202845456744938728
12596602 18 17561086882031524154
12838862 33 18338779183726359794
13073987 5 18342176618093716680
13533116 47 18272369814621153432
13685833 64 18411700997570900609
13782708 43 18116152173615575446
13862211 1 18411982459599477193
13914758 101 15502365699656141997
14170010 4 18410854395039790384
14251764 18 17988925591041261440
14394314 77 18271813371970830865
14849402 71 17417245571273058440
14856354 85 15482668014107977029
15142383 8 11671787056695459331
15183329 4 18342736312599116422
15196674 1 18339924809832631928
15840311 113 17458632251117611364
15849732 13 17967812768933739575
17349148 13 17846504729441728353
17492 89 18051694348346492298
1813 80 17385448700119973212
18335252 114 10665222678828284955
18608769 82 18337953497517494627
19319366 153 18335134302412036466
19489759 90 15646772276099817709
19841028 212 18041273253804505826
21130935 74 18201723899066350290
21150785 3 17094961052624586559
21236236 1 18341332193680906545
21267235 1 18341617005672736502
21781051 124 17969238869716805202
22149856 69 18270976669369882059
23522609 53 18054542246608191617
23559900 14 18267296706836329817
23569917 315 18334019380347027658
23569943 247 17681831809448689802
23576562 1 14491055885333066270
24771750 20 18046919456545524244
3004659 81 18113616781600981200
335352 9 18410857673207541854
3383291 50 18408324410432344323
34797466 226 17203614808972095316
350125 39 18341614798439679529
3545911 37 18410009948624233458
3633792 109 18334003970335801989
4093350 32 16200432507824495448
4325135 7 18341891887515997391
46194498 28 17749387100232066396
465052 167 18202285809684574335
5104073 3 18265900163580209496
58260988 393 16056605314105644666
59682541 35 18342174518086785434
59755656 215 18336265657396440766
7226269 152 9295292742328243535

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.67
2.13
1.09
2.52
0.33
0.32
-6.89
-0.98
0.09
-0.23
0.57
0.21
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1292.684

> <PUBCHEM_SHAPE_VOLUME>
329.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
