NMPC 371-3-O-benzoylhinokiol (101635422)
  -OEChem-10152314493D

 64 67  0     1  0  0  0  0  0999 V2000
   -3.1626   -0.1062    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    2.6500    0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    1.7073   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.1690   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1305   -0.1062    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0544   -1.3847   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.0044   -0.1545 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3101    1.2069    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.4657   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    1.0108    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    0.1083    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -2.2109   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.5346    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.1823   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.2061    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.9080   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    1.2949    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -0.7020   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    0.4851   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    1.4828    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.8125   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.6652   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643    0.5902   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.6293   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -0.3623    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    1.4255   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.4552    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    1.2153   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100   -0.6654    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0706    0.1699    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.7526   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.4040   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.6606   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    1.9468    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.2529   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -2.8725    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.7077    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.9793    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -2.2071   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -3.0464   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.6815    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.2363    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.4523    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -2.2253   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -3.2179   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.7188   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -2.5204    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.6417    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -3.1190    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    2.0851    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -1.4908   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    1.6504   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    3.2238    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -0.3527   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    0.8577   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    1.3710   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.3334    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541   -0.1444    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.3849   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    2.2453   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -1.1299    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    1.8655   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -1.4793    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    0.0062    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  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 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101635422

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
16
5
6
17
15
4
18
20
8
21
14
7
19
2
3
10
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
11 -0.14
12 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.14
2 -0.53
20 0.08
21 0.63
22 0.14
23 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
5 0.14
50 0.15
51 0.15
53 0.45
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
3 22 24 25 hydrophobe
3 6 14 15 hydrophobe
6 11 16 17 18 19 20 rings
6 23 26 27 28 29 30 rings
6 4 5 6 7 8 10 rings
6 4 5 9 11 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
25

> <PUBCHEM_CONFORMER_ID>
060ED55E00000001

> <PUBCHEM_MMFF94_ENERGY>
107.2001

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113617889649848163
10165383 225 18410856555392457694
10299344 5 15123791777602904221
10319688 140 17559966411338702574
10411042 1 17838057005840025006
106641 1 13695874739708874997
10670039 82 17917993833092835585
10835480 77 18263358102336855981
11408170 108 16486703442813370790
11578080 2 16914795184402154632
11607047 141 16662602148439536505
11796584 16 12535339121274550205
12236239 1 14707208795655888737
12730499 353 18411419496740392851
12788726 201 16845014507278677019
12838862 33 18201141205617176544
13540713 4 17273118335898241690
14068700 675 13326856634341662107
14933364 13 18410856551725296085
15119646 104 14979967938654652548
15131766 46 17170694443352928444
15183329 4 16917067750556782149
15188451 53 11887680563557141732
15301273 46 14345789414320014730
15849732 13 18260268559791706341
15927050 60 18334571369528170003
15961568 22 18113899325924894165
16728300 4 10446829888718648724
18335252 114 18342733022870789972
18335252 98 18333737914318154955
18608769 82 18411136974414043691
19611394 137 17823431551168969857
2026 5 15839886014983981564
21033648 29 18267575991985978264
21521721 280 18343022190460598787
21792961 116 18340496586471490642
221357 26 17846501413817010632
22224240 67 14706928453543229232
22393880 68 18130500942397700990
23522609 53 16988020361432275249
23559900 14 17917705864462858496
23576562 1 18198613514606493589
249057 3 18202002157671270644
255183 451 17344080559195145734
27425 322 17313675957488515018
335352 9 18272091604742136708
335507 130 18335143120559306311
3545911 37 18411419518198969732
4073 2 18114465659821830211
4258327 124 17459489881895863028
4325135 7 17530684312288160293
4340502 62 17458341923126925171
437795 51 18271803562154256337
5758199 1 16515686641370235449
58260988 393 16298378020700535845
59755656 215 18411139125538199924
59755656 520 17676482873888355130
6086070 43 16917062321782099427
6669772 16 18130792222252557815

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
21.43
2.16
1.32
13.41
0.58
0.07
-8.68
-4.69
-0.73
-0.12
-0.67
0
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1289.361

> <PUBCHEM_SHAPE_VOLUME>
329.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
