78605
  -OEChem-10091907453D

 27 28  0     0  0  0  0  0  0999 V2000
    4.2896   -0.3313   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.2805    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.0583   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -1.0716    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.2791   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.8892    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1086    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -0.0301   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.0677    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -1.0080   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.9095    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -1.1662   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.2073   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.8569    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.0300   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.5073   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -1.6984   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.6273    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.9582    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    1.7240   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.8645    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -0.4044    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.9433    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.7662   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.6565    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -2.0325   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.3297   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  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 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78605

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
5 0.06
6 0.06
7 -0.14
8 0.45
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 8 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001330D00000001

> <PUBCHEM_MMFF94_ENERGY>
27.7266

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16774077341401434682
10751810 167 18342183275282352478
11031198 65 17095526188468409074
11401426 45 18333445456993646896
11471102 20 17821727230467057892
124424 183 15984822605963116738
12500047 106 17632574907734937911
12932764 1 18260821592370273996
13296908 3 16702014305291737491
13581323 91 17775281668586386871
14144814 61 18408318878344816929
14325111 11 18410856589762764817
14993402 34 18408321081552373919
15219456 202 14634862016125252410
15279307 12 18411416206974993515
15536298 74 18342174514024134008
15669948 3 18131063887628672735
15775835 57 18408326583511091997
16945 1 17676201386036707040
17844478 74 16443066071445454525
18175812 5 15984816056011493785
18186145 218 18187079580951976844
190213 19 18413386544527460755
19026448 4 17132111342845148370
19422 9 18412546539118780431
200 152 18408597085225994111
20279233 1 15554731075016689461
20645464 45 15770058337263164591
20645476 183 18409726270820176863
20645477 70 17095791123267912418
21119208 17 18411138034663979623
2255824 54 18187083996684850172
23402539 116 17561078073581496901
23402655 69 18260263014783322029
23463225 33 18411134697485173879
23559900 14 17632294554282670728
2748010 2 17607262131766567304
474 4 17970348337426978100
528886 8 18113617897875649608
57096353 35 18338233898387864957
57812782 119 16271927103630042316
7364860 26 18058444486030416240
74978 22 18262520406554443792
77492 1 18410009935871050953
9981440 41 17473822209475601304

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.03
1.34
0.92
0.7
0.05
0.04
-0.3
-0.79
-0.1
-0.03
0.07
-0.06
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.758

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$