11672934
  -OEChem-04232412383D

 33 33  0     1  0  0  0  0  0999 V2000
    4.5855    0.9424    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    1.8957    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.4689    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -0.7328   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5548   -0.6828   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.5902    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.5407    0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2823    1.8032   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    0.3462    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.0586   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.2617    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.0120   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -1.2150    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -1.2527   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.8901    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.4645    1.4571 H   2  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -1.6651    0.1806 H   2  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -0.8023   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.0312    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    1.8277   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.0082    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.6309    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    1.1687    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.3663   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -0.5917    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.3899   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -1.7484    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.4774   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.6701    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -2.2694   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.7163   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3285   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.8657    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  ISO  2  16   3  17   3
M  END
> <PUBCHEM_COMPOUND_CID>
11672934

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
10
5
12
2
11
6
3
7
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B21D6600000001

> <PUBCHEM_MMFF94_ENERGY>
32.7276

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16443635708605193145
11132069 177 17676206875115804551
11543360 7 17846209003521073175
11715629 250 18336540538927951933
12251169 10 17385443245447845879
12346645 44 18260543403349493603
12670546 177 13470395708188672713
12916748 109 18409172099642271227
13081056 2 18411984633216945317
13675066 3 18114188518888724071
13760787 19 17418371415345026767
13760787 5 15626235614505639199
14252887 29 14129050396993088336
14943859 89 18130787858770752427
14993402 34 15554449621382952906
15209294 21 18259980461906846481
15309172 13 17095240324014107547
16945 1 16805600386597947686
18186145 218 18335135375699510919
19026448 4 18272096006176799303
19026448 5 18060131050888801487
201361 129 18263360287704777427
20645476 183 16916780846514686478
20645477 56 18341332274931454475
20645477 70 17560809784022562222
20871999 31 17131258173562276543
21652331 79 18410572877535685705
22854114 59 17821446855060010269
23402539 116 18339635737565242007
23402655 69 18131914857798774208
23557571 272 18199194060592364043
23559900 14 18272934912511812214
26918003 58 11674876701607148013
351380 180 18411698785974278257
3545911 37 18201721768851598952
4047638 21 18413111649430260547
474 4 18334576892549208401
53812653 166 18040713679884457418
633830 44 18410572864428939167
69090 78 18341611525389659415
7364860 26 18263639559099982266
7495541 125 17060329769381511683
8272917 22 17917438579361975902

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.72
1.56
1.01
3.47
0.49
0.11
2.92
-0.52
-0.4
-0.21
-0.22
-0.2
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.828

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$