NMPC 1093-Hecogenin (91453)
  -OEChem-12162303123D

 73 78  0     1  0  0  0  0  0999 V2000
    3.2920    1.3425   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.0145    1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -2.7607    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    0.4077    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.6175    0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4703   -0.6888   -0.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6355    0.7864   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8885   -0.5187    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4998   -0.3795    0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0071   -0.2690   -0.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0917    1.0059    0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444    1.6767   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.9685   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5210    1.1371    0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -1.7701   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    2.1541    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.8156    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.1642   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6970    2.2807   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.8786   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.3413    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.3321    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -0.4795   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727   -1.1570    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.3726   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.3053   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415    0.2481    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5380   -0.3336   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    0.2244    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8654    0.7765    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.2889    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    0.5791    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    0.7339   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.9467    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.2472    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.2790    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.8905   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    2.6249    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.9605   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    1.2008    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -2.1024   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.5122    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.9539   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    2.3189    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    3.2432    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    2.3055   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -0.0785   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.8355   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.9117   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -1.3087    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -2.3482    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    2.3127    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    1.3524   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    0.1969   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.5015   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -0.3214   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.3852   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -1.8916    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -2.4518    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -3.0972   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.6706   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.3704   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.1117   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.3859    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -1.4159   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922   -0.1970   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -0.6131    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.7314    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    1.8256    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168   -0.2826    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.1428   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    1.6578    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    0.8781   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4 27  1  0  0  0  0
  4 70  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91453

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.06
17 0.45
18 0.56
2 -0.56
27 0.28
3 -0.57
30 0.28
4 -0.68
6 0.06
70 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
5 1 8 11 13 18 rings
5 5 6 8 11 12 rings
6 10 14 21 22 24 27 rings
6 2 18 26 28 29 30 rings
6 5 6 7 9 15 17 rings
6 7 9 10 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001653D00000001

> <PUBCHEM_MMFF94_ENERGY>
116.7336

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410007763166479064
10050765 1 18122344579662354889
10299344 5 17676488354408406240
11135926 11 18333725802594808799
11315181 36 17894631478618349765
11488393 25 17272867406581371150
11578080 2 16700313438498283658
11646440 116 18202289112409287432
11963148 33 18335978752716749283
12107698 1 16008750208177330869
12166972 35 17167584916219766773
12236239 1 17312823783709179500
12516196 113 18343021086037104312
12838862 33 18337094714870115173
13073987 5 18336827485450378554
13402501 40 18341895190403935081
13533116 47 18339921511778257818
13811026 1 18413673495751524015
14251764 18 18040434403777969458
14341114 176 18410578345086614559
14394314 77 18270687455047850697
14849402 71 18263084477896230628
14856354 85 18187935014500921823
15131766 46 14619074249427562856
15183329 4 18334861614494509280
15196674 1 18337954489496216435
15419008 47 17989484117495769976
15849732 13 17917994992464687492
16087824 20 18337110044147231397
18335252 98 18409454687221668699
18608769 82 18410856594332038883
18681886 176 18335698381693592817
21033648 29 17844791755314588032
21267235 1 18410017640889542037
21279426 13 18265896852155376439
21792961 116 17917721193601745656
22224240 67 18408884044665023227
23402539 116 18413103983324931637
23559900 14 18342450500001193560
23569943 247 17771081401552928374
3004659 81 18260270763331721716
3178227 256 18261688034030603721
335352 9 18410293648351779685
3383291 50 18262236732634353203
34797466 226 16988846072778278428
350125 39 18408604768574703757
3545911 37 18341613702842853376
3633792 109 15769508555737553774
4073 2 18114750433280592202
4093350 32 17346041073566699014
4258327 124 17823152271063277284
4325135 7 18408045104471477333
4340502 62 18334011683975797858
5104073 3 18268427940796629155
5385378 56 18334859368206177491
5486654 2 18408046212715496739
5758199 1 18410858750394994251
59682541 35 18410012182023000185
59755656 215 18343587317303127567
59755656 520 17240762925792136443
6081469 158 10880000146368588656
7226269 152 18343581845641549048

> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
19.77
2.12
1.09
4.69
0.34
0.28
-4.57
-2.76
-0.72
-0.17
0.45
0.16
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1323.876

> <PUBCHEM_SHAPE_VOLUME>
336.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
