788106
  -OEChem-04252423313D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.6303   -2.3735   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.9048    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.6681   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -1.3924    0.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.2595    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.6844   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.6697    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.0468    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.0654    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    1.7158    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -1.6519   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    1.0465   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.2761   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    0.0696   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.3660    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    0.5225   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    1.9492    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -2.7110   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    2.0909    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -2.0370   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.3575   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -2.4509   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813   -0.3544   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.4135   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.4427    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
788106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.71
16 0.28
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.45
3 -0.43
4 -0.57
5 -0.54
6 0.03
7 0.09
8 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000C068A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3815

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343867701421383374
10608611 8 18336545035621697057
10967382 1 18411138000425774786
11132069 177 18413383250567262602
11401426 45 18342730819219718380
11471102 20 18411133632296166452
116883 192 18055076454222729724
12032990 46 18411145722877245266
12654215 9 18409163316233905116
13140716 1 18051975019736486032
13571099 22 18342457040919367197
14115302 16 18113910359173033678
14251717 144 18412822465187609783
14648413 74 18120655987669187296
14911166 2 18411420604862632134
14993402 34 18342741810099161686
15196674 1 18410293635540749958
15219456 202 18335703875051287467
15536298 74 18272088301268766112
15848700 24 18343295938332181932
16945 1 18340207513254229296
18186145 218 18341622498703844983
193761 8 17835240425825031890
200 152 17917706885984352079
20201158 50 18409730642574358682
20510252 161 18200873946977129520
20511035 2 17984981763381624708
20588541 1 18410295830522089942
20606313 2 18411979143895228807
20645477 70 18341892952768451511
21029758 11 18343861108636365936
21267235 1 18339370681794913942
221490 88 18192997234511995011
2334 1 18339928117047049128
23402539 116 18271796913513123118
23402655 69 18340757140862865461
23463225 33 18410014321233139622
23559900 14 18411419497626421166
25 1 18262230020085090007
2748010 2 18339642231175790332
3071541 158 18333734649494176580
335352 9 18410573950839250934
34934 24 18411974797889543514
4072396 5 18191286222182439250
5104073 3 18409449214847473067
528886 8 18411976957725330610
537710 114 18410016528756860548
53812653 166 18412821421468436832
63268167 104 18412269462167397593
69090 78 18341889701588861095
7364860 26 18197781218062494760
7832392 63 18341889753101951910
81228 2 18123483673983401360
8809292 202 18259990379107710955

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
6.79
2.21
0.64
4.16
0.54
0.01
-0.46
0.78
-0.6
-0.12
0.11
-0.02
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.046

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$