NMPC 667-Betulin  (72326)
  -OEChem-12012307133D

 82 86  0     1  0  0  0  0  0999 V2000
   -6.0058    1.3789    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -2.8314    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.9762    0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.8888   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2427    0.4621    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7525    0.1825    0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7961    0.5700    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2123    0.2106   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8884   -1.1708   -0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5616   -0.5067   -0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6430   -2.2725   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9706   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.5008    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.5576    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -2.2062   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.9184   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.1792    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1401   -0.4497   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.9937   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -0.8445   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -1.5094    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.4828   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    0.5487    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.4355    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.0231   -0.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6317    2.0233   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.6739    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    2.5873   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -1.0311   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.3192    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.7785   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    3.6205    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    0.7580   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.1269    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.4267   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2535   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.9642   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -2.7480    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -2.9975   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -1.7724   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.2865    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    2.5047    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.0025   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    2.2401    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -3.2040   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.9573   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.6394   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -2.2679    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.1661    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    2.4802   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    2.6511    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -0.7768   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -1.5737   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.6484    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.5010    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8572    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -0.4096   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.2281   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.4826   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    0.4355    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    1.1272   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.8693    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -0.5982    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.9630    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    1.1309   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    3.0412   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    1.8291   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.9110    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.9493    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973   -1.0092   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -0.4547   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -2.0728   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -1.2242    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091   -2.3821    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.0400    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    2.2943    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -3.5907    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.4166   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    3.8418   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.2855   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    4.6385    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.4742    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 76  1  0  0  0  0
  2 27  1  0  0  0  0
  2 77  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 23  1  0  0  0  0
 17 28  1  0  0  0  0
 17 49  1  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72326

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
17 0.14
2 -0.68
25 0.28
27 0.28
28 -0.28
31 0.14
32 -0.3
76 0.4
77 0.4
81 0.15
82 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 18 29 30 hydrophobe
5 8 9 17 20 23 rings
6 3 4 5 6 13 14 rings
6 3 5 7 10 12 16 rings
6 4 6 8 9 11 15 rings
6 7 10 18 19 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00011A8600000001

> <PUBCHEM_MMFF94_ENERGY>
165.3227

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410853308655534277
10906281 52 17988379117136327503
12107183 9 17976817588818517384
12166972 35 18409732854582989892
12236239 1 17989486316291333334
12403260 363 18340201895210256849
12422481 6 17967810544225245549
12616971 3 18272645736362970799
12633257 1 18339359665483322738
12788726 201 17274834523399113001
13224815 77 18202289099766549274
13533116 47 18041556936905771314
13583140 156 18113629970954885448
13782708 43 17749106638909913059
13785724 45 17979917103925072990
13811026 1 18409162251340368147
14251764 38 18337114470965829021
14528608 73 18342740749337321660
14787075 74 18413670231718349035
14790565 3 18342460386709433877
14856354 85 16559036034557714695
15183329 4 18342172250602431063
15196674 1 18413388739640799453
15788980 27 17968100781140519299
17349148 13 17917993862608408083
17844677 252 18335425651349125461
18681886 176 18202279204779298634
20511986 3 18271230703705611784
20715895 44 18268144249849297989
21033648 144 18336539529526605516
21033648 29 17240751891762313301
21267235 1 18343029882256779086
21315764 268 18261105240953975197
21859007 373 17460300067647716797
22149856 69 17704082793879436211
23522609 53 17772778137062442025
23559900 14 18201162057667912278
23569943 247 16879617172928514082
2838139 119 18343298210301563101
3004659 81 18412262818327685602
335352 9 18412827989327845110
34797466 226 17918000502649018647
3493558 16 18411425007263003077
350125 39 18411419523216987532
3680242 22 18339361864089821226
4015057 19 18409164433094499729
4058900 60 17969793063086081564
4073 2 18114185297615968130
4325135 7 18202561783235381727
4340502 62 17967529120872336666
460360 51 18268165192062126833
474 4 18261394489953087206
5104073 3 18409733958790102963
5283173 99 18336261245890073285
6086070 43 17971452040683670724
67856867 119 18412538825563219088

> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
14.28
3.18
1.42
7.25
1.18
0.02
2.52
0.47
-3.39
-0.06
0.19
-0.21
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.268

> <PUBCHEM_SHAPE_VOLUME>
361.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
