13237931
  -OEChem-04242418143D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.1276   -1.3725   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.5140   -0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.8213    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -2.8051   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.1049   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.0410   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    1.2749   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -0.9278    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.9819    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.3793   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.4120   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.7907    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.7157    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -0.5275   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -1.6606   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    1.5013    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059   -0.5801    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    2.0925   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -1.8462    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    2.0088    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    2.3241   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -1.6303    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -0.8059   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    2.4392    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866    0.8644    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242    1.0830   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -1.4823   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.7563    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.3017    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  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 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13237931

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.08
14 -0.14
15 0.71
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.36
4 -0.57
5 0.03
6 0.05
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00C9FEAB00000001

> <PUBCHEM_MMFF94_ENERGY>
64.9558

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334852844345526706
10616163 171 18411982502518157863
11405975 8 18412544340380563120
12236239 1 18259704505767808912
12251169 10 18408042892315445365
124424 183 17489867133076119200
12500047 106 18343297063581919291
12507560 40 18059285591140440152
13167823 11 18335419106014184226
13760787 19 18408323285092194754
13760787 5 17167863080477746382
14965852 173 18409728499459362135
15042514 8 18337960090597930619
15196674 1 18409449232507441140
15375358 24 17917714582412733468
15442244 35 18336262349601313530
16752209 62 18200581609943977863
1813 80 17095812014669036366
18186145 218 16588020260044884344
19050596 39 18260830414502034448
19141452 34 18409448068307514558
19422 9 18262801886153280014
200 152 18339073899396388047
20279233 1 16415482657456771100
20645477 56 18412265017324853241
20645477 70 16199878245935546356
20681677 155 18409448072391433514
21267235 1 18335991951108142275
21339142 126 18040710338178680164
21501502 16 18335422425533105301
2306618 200 18131080359044433603
23402539 116 18201712942773284517
23402655 69 18335140899412516948
23557571 272 18059860596676579947
23558518 356 17825679008016233843
23559900 14 18202563960978933816
335352 9 18409730629868876756
34934 24 18334853883569168376
3545911 37 18413109433269288304
4214541 1 18411136952284748132
474 4 17531815799721069708
5104073 3 18335982064510048672
53777708 50 18118693342080828620
559249 180 18409444765430509282
573450 72 18409158935525486466
58051976 100 18408886260693983823
633830 44 17313107483843063240
69090 78 18408884006321534253
77779 3 18411138073777595108
7832392 63 18409729577480647492
9709674 26 18342463650758563214

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
10.46
1.97
0.68
4.96
0.79
0
-1.68
-1.07
-2.13
0.19
0.11
-0.02
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.029

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$