NMPC 668-Betulinic acid (64971)
  -OEChem-12012307143D

 81 85  0     1  0  0  0  0  0999 V2000
   -7.0556    1.1972   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -2.7463    1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.1664    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.9517    0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8148   -0.8125   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3215    0.4773    0.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6849    0.2334    0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8561    0.5186    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1252    0.3112   -0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4948   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8142   -1.0635   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5666   -1.9249   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.5042    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1812   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.5963    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.9122   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.0779   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -0.4343   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.2522    0.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4221    1.9464    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.5530    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3468   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -0.7184   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.6430   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.2424    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    1.0391   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9438    2.0515    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -1.6362    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913   -0.9992    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154   -1.2876   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.6807   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    2.9381   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    3.6749    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.8262   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.1064    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.5899   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.1679   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.9518   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.6810   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.2693    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.5060    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -2.8689   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -2.6711    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    2.0790   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.2615    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -2.6021   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -2.3287    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -3.0735   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -1.7945   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1917    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    2.2710   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    2.6726    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.5310    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -0.9144    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.7456    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.0901   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.6019   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.2093   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.5951   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -1.4522   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.4786    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    1.2598   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.5630    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.7858    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.8104    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.3131   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.9499    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    3.0637    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.0982    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.9958    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.3583    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.9970   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -2.3563   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.1809   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    0.8164   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.4532   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    2.6108   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    4.0104   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -3.1313    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    4.7081    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    3.4808    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 75  1  0  0  0  0
  2 28  1  0  0  0  0
  2 79  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  0  0  0  0
 19 50  1  0  0  0  0
 20 27  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64971

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.06
19 0.14
2 -0.65
26 0.28
28 0.66
3 -0.57
31 -0.28
32 0.14
33 -0.3
75 0.4
79 0.5
80 0.15
81 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 18 29 30 hydrophobe
3 2 3 28 anion
5 9 11 19 23 24 rings
6 4 5 6 7 13 15 rings
6 4 6 8 10 12 16 rings
6 5 7 9 11 14 17 rings
6 8 10 18 20 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0000FDCB00000001

> <PUBCHEM_MMFF94_ENERGY>
156.1044

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.971

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412543253832750445
10906281 52 17845671308439432807
11089746 13 18334858316291941878
11578080 2 17459487700136781056
12107183 9 18049721815283696890
12166972 35 18059858329434910522
12236239 1 18187364303198718027
12403260 363 18341048523564126193
12596602 18 18113618984682106995
12633257 1 18338232666033093330
12788726 201 17560810905029950161
13224815 77 17703794703935138466
13533116 47 17968372351796597458
13583140 156 18041290910440582080
13782708 43 17894630314366117571
13811026 1 18410008866804008771
13878862 14 18263062401447325012
14528608 73 18342460369482364940
14790565 3 18270683180947650813
15082195 135 18131357397077288718
15183329 4 18343300349711929221
15196674 1 18342176661454748653
15788980 27 18412263913592059187
17349148 13 18059856151527768963
17844677 252 18409455769310587105
18608769 82 18339365283959987427
18681886 176 18202844358003314066
20511986 3 18341883138899775860
20715895 44 18269272353222030477
21033648 144 18335411426317286460
21033648 29 17022890259835640933
21315764 268 18261669281918903413
21859007 373 17605260784555349149
22149856 69 17632307770103366771
22393880 68 18057893626546875492
23522609 53 17772780336148994617
23559900 14 18202008677268258318
255183 451 17771636650761623446
2838139 119 18271241720138828061
3004659 81 18412263917686436500
335352 9 18341618097222099798
3411729 13 18336543923884829696
34797466 226 17918001581012747125
3493558 16 18341339937217187073
350125 39 18411419523206477100
3680242 22 18339082579509443315
4058900 60 17897174726692312676
4073 2 18041847323369408698
4325135 7 18131069325257541221
4340502 62 17895472630720053586
474 4 18042409213220489532
5104073 3 18409736149249888649
5283173 99 18337389340657176869
6036956 94 16248555145826669772
6086070 43 18044074787993346788
67856867 119 18412822499410282384
8988823 20 18113894949189220766

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
14.54
3.13
1.49
11.4
1.46
-0.13
2.97
1.27
-3.35
0.03
-0.25
-0.32
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1406.262

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
