13309592
  -OEChem-10171906173D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.1879    1.2154   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    1.2646    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.1421   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.6630    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -0.1491   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -0.0355   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -0.9126    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -0.9149   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    1.2142   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.9567    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.1649    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.0477    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.2536   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.3947    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.9234    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -1.0112    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.3987   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -1.9258   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -1.0136   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.8049   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    1.8065    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    1.0878   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -2.0328    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -1.6771    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    0.3506    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    0.3504   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -1.0663   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13309592

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.02
11 -0.15
12 0.35
13 0.78
14 0.28
2 -0.43
24 0.15
25 0.37
3 -0.57
4 -0.41
5 -0.49
6 0.18
7 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00CB169800000001

> <PUBCHEM_MMFF94_ENERGY>
26.6122

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18272371975115848919
11132069 177 18131627880937230890
11401426 45 18342733005395027861
12032990 46 18334300889323591395
124424 183 18334856121674429837
13214271 11 18408888421521488911
13760787 19 16588016905538302507
13760787 5 18410577326725808349
14123238 8 18202844362108383786
14325111 11 18410575093416647745
17834072 33 17917708054568988436
17834076 25 17458345221413491839
18186145 218 17313100869160852212
19026448 4 17022900189615204517
19026448 5 17060341859070585889
1986462 14 17458065980025717779
200 152 18201995525603280191
20279233 1 18343027670538291935
20645477 70 18129379298054622623
22485316 2 18060415794361803142
2306618 200 17632300051867424177
23402539 116 18271800211973835092
23402655 69 18341891849014330940
23559900 14 18113899364784704018
42788 4 18410856555898703718
449060 50 9799684913946043954
5104073 3 18409167727197084424

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
9.54
1.23
0.83
8.81
0.25
0
-0.87
0
-0.5
0
-0.93
-0.23
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.4

> <PUBCHEM_SHAPE_VOLUME>
154.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$