19347573
  -OEChem-05112409373D

 25 25  0     0  0  0  0  0  0999 V2000
    3.6528   -0.2170   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -1.4570   -1.4025 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8992   -2.1515    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.7563    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    1.0975    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.2387    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.4241   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.1021   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.5659    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    1.0971   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    2.5299    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.1585    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.2917   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.2437    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.7610    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.1973   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.3456    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.6195   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.2247   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    2.6575    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    2.8093    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.4425    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -1.3676    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -2.2055    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.9564    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
19347573

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 -0.4
13 1.05
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.9
22 0.15
3 -0.9
4 0.03
5 -0.17
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0127387500000001

> <PUBCHEM_MMFF94_ENERGY>
49.5729

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18041556928120183602
11357001 24 18411706461122820145
11769659 78 18410851083867827474
12500047 106 18128529358544438888
14128692 85 18335420213614515153
14289901 80 18059843000717658776
14965852 173 18411419484055756192
15001771 113 18335139851324374089
16945 1 18339934713969272089
19026448 4 17703506598124976288
19422 9 18334301959113268006
20871998 184 18202568371477791317
21061003 4 16271933730822609152
21501502 16 18408611374608996860
232386 152 18413390951258891204
23402539 116 18058438825611809605
23559900 14 17987796281943352674
6992083 37 18262811639702658461

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.74
2.09
1.03
4.43
0.09
-0.13
-2.23
0.43
-1.89
0.05
-0.03
-0.03
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.026

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$