NMPC 651-Bergenin (66065)
  -OEChem-12012306563D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.3239    1.1579   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.4806   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -2.1696    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    0.1998    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    3.6127   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.2341   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -3.7524   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    1.9714   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.5328    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.2246    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7819   -0.0792   -0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9197   -1.2248    0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4951    0.1580    0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7266    1.2596   -0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7073   -0.1572   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.6503    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.4245   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.6530   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.9817   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.5464    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    0.8582   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.4027    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    2.5642    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -1.1533    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.1861   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -1.5508   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    0.3266    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    1.1800   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.8125    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    2.8170   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -2.1301    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    0.0519   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.5236    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    3.4504   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    2.8785   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.3510    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    1.8618    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    2.8916    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    3.4385    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.42
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.28
17 0.09
18 0.63
19 0.08
2 -0.43
20 -0.15
21 0.08
22 0.08
23 0.28
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.4
35 0.45
36 0.45
4 -0.68
5 -0.68
6 -0.53
7 -0.57
8 -0.36
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings
6 15 17 19 20 21 22 rings
6 2 10 11 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0001021100000001

> <PUBCHEM_MMFF94_ENERGY>
81.0392

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.115

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16754092962080227158
10608611 8 18410575037534678141
10616163 171 18409170986987395479
10646746 165 18410576175933029180
10967382 1 18410295770165902439
11370993 70 18411411800142966320
12173636 292 18411696625262661972
12390115 104 18199206133629648568
12403259 226 18341612676087135521
12403260 363 18410846651166133503
13140716 1 18337386054917037616
138480 1 17691124833864481942
14178342 30 18334013860948892201
14223421 5 18410018702094591243
14466204 15 18267013965270969738
14790565 3 18408893928033994700
15042514 8 17976823417131965722
15196674 1 18338237170994857346
15256400 18 18410572894704706552
15442244 35 18264488377855010658
16945 1 18050004690773355422
18186145 218 18130517370193563520
19591789 44 18410858754848346782
20510252 161 18271248329972014929
21267235 1 18409740538210793590
21279426 13 18051698742087240366
21524375 3 18273496779653238838
2334 1 18410293644346793652
23558518 356 18187372012812376265
23559900 14 18196648497525994442
238 59 17250294364544254973
2748010 2 18409450284595048422
335352 9 18410294679312878814
350125 39 18410579495985063940
5104073 3 18409450322933250123
5939293 188 17834671595834639503
59755656 215 18336830771469586423
7097593 13 17607789626454322146
7364860 26 18269277854732394822
7808743 9 17979631566062008664
81228 2 17550932028866393058
9709674 26 18267308638429479775

> <PUBCHEM_SHAPE_MULTIPOLES>
420.51
7.83
3.82
0.76
0.3
0.13
0.11
3.19
1.52
-0.32
-0.11
0.06
0.12
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.054

> <PUBCHEM_SHAPE_VOLUME>
227.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
