NMPC 1296-Neochlorogenin (12303066)
  -OEChem-12162305493D

 75 80  0     1  0  0  0  0  0999 V2000
    3.4308    1.0524   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -0.0507    1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    3.2624    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0575   -0.0188    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.9044   -0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0391    0.4215    0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4640    0.5531   -0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0512   -0.6975    0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3185   -0.6312    0.2780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8175   -0.5485   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2802    0.8284    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0060    1.4714   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -2.0527    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -2.0069    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -1.2776   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3798    0.8462    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0879    1.9018    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.0947   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5528    2.0121   -0.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7301   -1.1028   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -1.6518    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.9912   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -0.7501   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -1.5147    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.5524    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -0.1819   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870   -0.1301    0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3497    0.9266   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    1.0528    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    1.0088    0.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9207   -0.1623    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    0.4417    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.5099   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.9941    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.5104    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.2113    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.6591   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.4315    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.9963    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -3.0216    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -2.2856   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.7864    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -1.5218   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.9070    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    2.0658    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.7232   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    2.0463   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -2.0920   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -1.0515   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -0.3540   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -1.6220    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -2.6474    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562    1.9513    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    1.0185   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -0.0527   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -1.7624   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -0.6154   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.7384   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055   -2.2731    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -2.3998    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -3.3416    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -2.9154    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -0.1037   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -1.1502   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6351   -0.0048    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    0.7728   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.8869   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    3.2324    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.0143    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.9892    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5563    1.9327    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5421   -0.7319    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -0.1994   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087   -0.0485    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -1.1265    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  1  0  0  0  0
  3 68  1  0  0  0  0
  4 27  1  0  0  0  0
  4 72  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 26  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303066

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 0.28
18 0.56
19 0.28
2 -0.56
27 0.28
29 0.28
3 -0.68
4 -0.68
68 0.4
72 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
5 1 8 11 15 18 rings
5 5 6 8 11 12 rings
6 10 16 21 22 24 27 rings
6 2 18 26 28 29 30 rings
6 5 6 7 9 13 14 rings
6 7 9 10 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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>
00BBBADA00000001

> <PUBCHEM_MMFF94_ENERGY>
116.1556

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410852200955093744
10050765 1 18193557761686980603
10299344 5 17967813860171625226
10595046 47 18334859393996397826
10906281 52 18339941366783793399
11135926 11 18334283267078784822
11315181 36 17822293517309595697
11488393 25 17130161801160462374
11524674 6 16487256586670328087
11578080 2 13756980017018679817
11719270 70 18408601457862027906
11963148 33 18335696195529657938
12107183 9 17686333166574740163
12166972 35 17240766224068336181
12236239 1 17530682112763660306
12390115 104 18200323112936688929
12403259 415 17989199352278028776
12516196 113 18343584053165087640
12596602 18 17530679900903086665
12788726 201 17845659148711863352
12838862 33 18337376198499940501
13073987 5 18335700494627234514
13402501 40 18342176678771839481
13533116 47 18335700499154895114
13811026 1 18342175527409647190
14118638 360 18411419466749052609
14251764 18 18186800300698455034
14341114 176 18408888404236235027
14394314 77 18341055112698930953
14790565 3 18337393729722895624
14849402 71 18189058762297314140
14856354 85 18335427915171748959
14933364 13 18272090500054709872
15131766 46 14475524210096171346
15183329 4 18335423473505112472
15196674 1 18337671910359476419
15419008 47 17918272056352314888
15461852 350 13551481374979935873
15849732 13 17775569766365874940
16087824 20 18337673007080415637
18335252 98 18334582352022464635
18608769 82 18411419552838575515
18681886 176 18410570733998767689
19377110 9 17894908512313871320
19611394 137 17896896528274034987
20105231 36 18272664462289103887
21033648 29 17631435908747568226
21130935 74 18342178821913677747
21236236 1 18411418393202647657
21267235 1 18409735079280694313
21279426 13 18268995289218671326
21792961 116 17917714561549735520
22311459 1 18408886264872886803
23522609 53 18196403396712287961
23559900 14 18341607182798090568
23569914 152 16479389314580532756
23569917 315 18113340799999291234
24771293 8 17985812951872098808
2838139 119 18343012307714515676
3004659 81 18260551151686929252
335352 9 18410575127639145461
34797466 226 17775289374296130460
350125 39 18410293614456433569
3545911 37 18411981360504502912
4073 2 18040442117450134578
4093350 32 17346605136254266590
4325135 7 18334860519256775956
4340502 62 17603302657404330666
44317340 157 17346595305511865320
5104073 3 18339075969575737650
59755656 215 18201444666077983311
59755656 520 17095519647170440691

> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
19.65
2.26
1.07
5.25
0.27
-0.33
2.7
1.94
-1.48
0.18
0.69
-0.13
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.862

> <PUBCHEM_SHAPE_VOLUME>
338.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
