13309299
  -OEChem-05122418033D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.2140    1.8701    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.5984    0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.4735    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.7726   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.4999   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -2.2049   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.2487   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    0.8138    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.4931   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.6559    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -2.9437    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.1583    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    0.1029   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.1665   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.1591    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -2.2401   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.7396   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -2.5463   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -3.9705    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -2.4667    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.9958    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.5334   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.6267    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.9321   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.1966    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.9622   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -0.3434    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 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 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13309299

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.71
12 -0.15
13 0.14
14 -0.15
15 0.08
18 0.15
2 -0.57
25 0.15
26 0.15
27 0.45
3 -0.53
4 -0.17
5 0.03
6 0.14
7 -0.12
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00CB157300000002

> <PUBCHEM_MMFF94_ENERGY>
43.5503

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342452621646309768
10967382 1 18411699863609876574
11132069 177 18340481261743010632
12382932 28 18340770437285054578
12730499 353 17685489854722509701
13140716 1 18195530521902229121
13221675 6 18411982468147142286
13380535 21 18341343205887012406
13380535 76 18412822460724090774
13538477 17 18260257573223184258
14115302 16 18187651348557705263
14144814 61 18339360768957355008
14325111 11 18268429040498465604
15309172 13 18195255420715079369
15442244 35 18266455404510737658
16945 1 18410860970592360124
193761 8 18050849119803360149
20510252 161 18200594696397988673
20588541 1 18413390946953380703
20645476 183 17971216766670306214
20871998 184 18201161047891551399
21501502 16 18339919299526507278
21524375 3 18125434216269283413
2334 1 17834956751672110909
23402539 116 18341883104771932015
23463225 33 18408882910941317532
23559900 14 18200030626481339766
2748010 2 17980472691818336421
3071541 236 18334844005170910803
3312278 4 18336547226165865786
43471831 8 18118965793742817403
528886 8 18341043094846776802
54173680 148 18337392750380999602
58807428 26 18050003298876696449
69090 78 18342452630167458279
81228 2 18409727400142900281
8809292 202 18335984263227439322
9709674 26 18343023276744725630

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.28
2.73
0.68
3.16
0.51
-0.02
-0.45
-0.13
-2.09
-0.37
-0.13
0.2
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.725

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$