6982
  -OEChem-05062405253D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.3926    2.3055   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.4189    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    0.9004    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    0.9002   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.0768    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.3793    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.4924    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.9053    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -0.6059   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.7911   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    1.9250    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    0.9547    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.3731    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3751   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    0.9523   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    1.9257   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -2.4987    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.1681    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -0.1690   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.6728    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -2.2784    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6982

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
11 0.18
12 0.14
2 -0.53
20 0.15
21 0.15
25 0.45
3 0.14
4 -0.14
7 0.08
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00001B4600000001

> <PUBCHEM_MMFF94_ENERGY>
32.1715

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411981373331681669
12423570 1 9528182387150257158
12897270 3 18411419531257951565
12932764 1 17989205940826152949
13380535 21 18267879280568802481
13380535 76 18337382726253975537
13538477 17 17896597491239431602
14325111 11 18410855443054028000
14614273 12 18334283250162231101
14897335 6 18267012861200967925
16945 1 18410574032633520199
18186145 218 17846786203964992440
193761 8 18194682562356391495
20510252 161 18271527584334881440
20511035 2 18124867958932665823
20645464 45 17917142926877166208
20645476 183 17605280785869678326
21028194 46 18412262826648627416
21040471 1 18410575054761909600
21501502 16 18266178331780228531
2334 1 18338517430843774959
23402539 116 18198606903743943606
23402655 69 18268412578859349117
23419403 2 15527892958334388435
23463225 33 18261106344749825562
23552423 10 18190183386418871767
23559900 14 18201728293951361918
2748010 2 18265899055816217615
5084963 1 18201451297570622572
53812653 166 18272083868641328161
53812653 8 18334866064144055012
57177213 63 18334304144887715718
7364860 26 18127969698530808350
81228 2 17622723537011833194

> <PUBCHEM_SHAPE_MULTIPOLES>
242.95
4.64
2.14
0.88
0.05
0.18
0
-1.3
0
0.76
0
-0.76
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
490.532

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$