4386
  -OEChem-04232410313D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.4726   -2.0781    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -2.4456   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.4918    0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    0.3264    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.2273   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.2647    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.7055    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    0.5981   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.9366    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    0.6340   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    2.5308    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    1.9771   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -0.7108    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.8597   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.6640   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    0.1872   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -1.4128    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    2.1643    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    0.2010   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -1.6384    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.1546   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    3.6041    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    2.6203   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -1.2344    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    1.5548   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    0.3620   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -3.0450   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4386

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
7
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.63
16 -0.15
17 0.4
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.6
4 0.1
5 0.09
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 15 anion
6 4 5 7 8 11 12 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000112200000001

> <PUBCHEM_MMFF94_ENERGY>
63.7459

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260259737918265682
10616163 171 18411139125807816446
11578080 2 17752730711124538020
12173636 292 18340481149852659293
12236239 1 18040997319376940152
12403814 3 17822293449096839709
12500047 106 18270110215373224592
12553582 1 18196085775411970895
13538477 17 18408036295361612736
13583140 156 17559935698512312602
15279307 12 18262516983634639050
15375462 189 18262527012446338419
15442244 35 18190175685996086922
15669948 3 18411696586602648686
15775835 57 18187653453213336996
16752209 62 18341035372632936487
16945 1 18342177739296608025
1741750 31 18199189490420061769
17492 89 18407761430561928938
18186145 218 16370725924684077546
19422 9 18259703397961853546
200 152 18187079598179559066
20279233 1 16988839462955192966
20510252 161 18272092703304367651
20645476 183 18188485775099325281
20645477 56 18341616971007335440
20645477 70 15140952925546389144
20871998 184 18201720665203415607
20871999 31 18410567418695082039
21524375 3 18117560613450447761
21634736 98 18263928915710485004
23402539 116 18271231747546409821
23402655 69 18114183004219391956
23557571 272 18202005464701065080
23559900 14 18129941179420471026
23598291 2 18041558044832889558
23598294 1 18411980264881764779
2748010 2 18126267873922333977
2838139 119 16662313002572536477
3082319 5 18187083966409024060
4175511 318 18260823761671604845
474 4 17386579075852340428
5104073 3 18408321082127368192
57096353 35 18187933940489689422
573450 72 18335127666702609322
58051976 100 18335141960111131590
6049 1 17775280603592824984
69090 78 18336261224193476269
6992083 37 18115030688597288892
7097593 13 17972023761298381994
7615 1 18113611288147899112
77492 1 18040997328198892368
90525 40 18410856525364720215
9709674 26 18200877266622995342

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
7.51
2.34
0.87
5.34
0.25
0.03
0.06
0.29
-2.81
0.07
0.56
-0.01
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.475

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$