478956
  -OEChem-03252306463D

 29 31  0     0  0  0  0  0  0999 V2000
    0.0457   -1.4201   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -1.4676   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979    3.0439   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -1.7283    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.9155   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.5180    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -0.3910   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.8710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    1.2578    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -0.5241   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    2.0106    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -1.5843    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.5680    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -0.8281    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    1.9082   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.6619   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    2.7529    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -1.8213   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.9878    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -2.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.1258    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    0.6377   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    3.1447    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    3.1413   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    3.1406    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -0.8039   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    2.8002   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -2.6122    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
478956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 -0.14
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 0.14
19 0.63
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
27 0.45
28 0.45
29 0.5
3 -0.53
4 -0.65
5 -0.57
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
5 1 6 7 8 9 rings
6 6 9 10 13 14 15 rings
6 7 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
32

> <PUBCHEM_CONFORMER_ID>
00074EEC00000001

> <PUBCHEM_MMFF94_ENERGY>
46.1595

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197190622195770418
10608611 8 18411697690536117144
10616163 171 18411702062728694846
10967382 1 18050286972781787936
11578080 2 17273957199008827297
12403259 226 18411976992243584296
12500047 106 18265609888205212389
12553582 1 18123468551482770703
13140716 1 18413110541318395816
13380535 76 18198058071543209445
138480 1 16177070788556952289
14178342 30 18265033791841850914
14223421 5 18339358677255664224
14790565 3 17256256363362073877
14965852 173 18410855443085507624
15196674 1 18410575072400747172
15375462 6 18267022945493859716
15442244 35 18409729543452880690
15536298 74 18341894130016355400
16945 1 18338517430506216804
17492 89 18410011061306229834
17804303 29 18411705352905154524
200 152 18130497613428534615
20510252 161 18342739636977598489
21267235 1 18410301332059217651
21501502 16 18408890641724376660
221490 88 18337115661045634306
23184049 29 18411420626479997204
2334 1 18339079392622584205
23366157 5 18113617937063540164
23402539 116 18342730811368450863
23463225 33 18410575132108185822
23557571 272 18272941500843490270
23558518 356 18261115209340953888
23559900 14 18412255160301068984
2748010 2 18411415141632797365
2871803 45 18335132137505374039
312423 11 18262251000546689172
3286 77 18334853944194511412
335352 9 18266741281454237820
34934 24 18192707843994674570
350125 39 18411142449885468376
4214541 1 18410855421710956384
4409770 3 17392179734691697556
5104073 3 18412260619336189928
69090 78 18337952264798304017
7097593 13 17971740095777658586
7364860 26 18341331214586475632
74978 22 18410008797657497984
7832392 63 18338514123729753432
81228 2 18187649149856514633
8809292 202 18408044004611813290
9709674 26 18341615897350024598

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
7.27
3.09
0.59
2.31
0.83
0
-2.09
0
-1.64
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.597

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$