NMPC 594-Arjungenin (12444386)
  -OEChem-12012304143D

 84 88  0     1  0  0  0  0  0999 V2000
    7.0041   -0.9068   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -3.0716    0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.6333   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.3614   -2.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    3.1207    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.6559    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.8783    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2522   -0.4442    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7866   -0.2927    0.7695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9481    0.4504   -0.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4775    0.5365   -0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3209    1.7634   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.4458    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    1.9116   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    0.5746   -0.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2582   -0.4371    0.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4303   -1.3551    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -1.7101    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.7116   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.9385    0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2144    1.7267    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.5124   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.8879   -0.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2535    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.7149    0.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9793    0.3324    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -0.4087   -1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -1.6476   -0.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4198    0.8842   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.6643   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    1.1866   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    1.4516    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.3157   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.9143    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -2.7894   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304   -1.9325    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.0037   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.0138   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    2.7656   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    1.3641   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    2.4894   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.5250    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.6165    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -1.1502    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -2.4008    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -2.2703   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -2.2939    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    2.0685   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    2.5509   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    2.0980    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    2.6275    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.1713    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    2.4820   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.8645   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -1.4273   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.8821    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.3658    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    0.1187    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.0514    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    1.4170    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -0.0243   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -1.4536   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.4223   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -2.5761    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    1.7941   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664    0.8848    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    1.2197   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    2.2087   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    1.0129    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    1.5945    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    2.4498    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639   -0.2986   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -0.2013   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -2.6233   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -2.8534   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -3.7628   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258   -1.9535    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -1.1756    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -2.9021    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -1.8378   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -3.5691    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -2.5347   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.2437   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    3.7660    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 80  1  0  0  0  0
  2 25  1  0  0  0  0
  2 81  1  0  0  0  0
  3 28  1  0  0  0  0
  3 82  1  0  0  0  0
  4 31  1  0  0  0  0
  4 83  1  0  0  0  0
  5 34  1  0  0  0  0
  5 84  1  0  0  0  0
  6 34  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444386

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
13 -0.28
16 0.14
17 0.14
2 -0.68
20 0.06
23 0.28
24 -0.29
25 0.28
28 0.28
3 -0.68
31 0.28
34 0.66
4 -0.68
5 -0.65
56 0.15
6 -0.57
80 0.4
81 0.4
82 0.4
83 0.4
84 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 30 35 36 hydrophobe
3 5 6 34 anion
6 10 13 16 19 20 22 rings
6 16 20 28 29 30 33 rings
6 7 8 10 13 17 24 rings
6 7 8 9 11 12 14 rings
6 9 11 15 18 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
00BDE2E200000001

> <PUBCHEM_MMFF94_ENERGY>
168.0908

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.411

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410855481861461184
11007060 377 17968099754205771961
11135609 187 18113900519772515836
11545043 162 17704072888829886944
11578080 2 17058393409435707057
12107183 9 17978792303017213945
12107698 1 18201999971079359769
12166972 35 18411982493949179593
12236239 1 18411699889385149949
12516196 113 18335416889447043052
12596602 18 18272368689534744960
12633046 712 18128803184173774308
13073987 5 18342173367230819600
13533116 47 18339078314617428584
13583140 156 16988555775912082225
1361 2 18334573555871764330
13782708 43 16917348160302716487
13811026 1 18113611309264422891
14068700 675 18271239525969292941
14118638 360 18411136952722624082
14347332 77 18413386557866108383
14790565 3 18040722424464583620
14840074 17 17240207637732868703
14856354 85 18131634512905092583
15001296 14 18197493137441946318
15082195 135 17532947206213563220
15183329 4 18272374165470087734
15361156 5 17896051965883908372
15799311 1 18339090306329876550
17349148 13 18343024397472376001
17844677 252 18131070450301998712
18927931 339 18131071554778181919
19958102 18 18260541247112711999
20511986 3 18337941320820668464
21033648 29 15626222377505876785
21236236 1 18408603647909726691
21267235 1 18260830441021158379
21424621 283 12902364830838514255
21859007 373 14116700652114284211
22393880 68 17749938969153584316
23522609 53 18191052073519714604
23559900 14 18338226193728641265
23569914 152 17177668344354097847
23569943 247 17824534167694857970
24771293 8 18187924032291125764
24771750 20 16737509993927600172
3004659 81 17967531256045913530
34797466 226 17417816179511421880
350125 39 18409728469922241761
3633792 109 18040424500269057559
4015057 19 17676214597256305000
4073 2 17894635889254474730
497634 4 18408601448923485525
5104073 3 18340761568546639664
6086070 43 18201148880228512032
9896288 288 18270413707196145003

> <PUBCHEM_SHAPE_MULTIPOLES>
705.65
16.27
2.69
1.78
4.68
0.34
0.2
5.8
2.67
-1.3
-0.32
0.33
-0.29
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1506.477

> <PUBCHEM_SHAPE_VOLUME>
385.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
