10512259
  -OEChem-04252409133D

 17 17  0     0  0  0  0  0  0999 V2000
    0.8523   -2.4648   -0.2532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.0818   -0.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.2549    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.2355    0.0578 C   2  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -0.9873   -0.0952 C   2  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    1.4110    0.1834 C   2  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.0347   -0.1222 C   2  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    1.3637    0.1562 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.0794    0.3354    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1408    0.0034 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.8121    1.1736   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    2.3716    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.9876   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    2.2875    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    2.0624   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.4807   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.5739   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  ISO  6   4  14   5  14   6  14   7  14   8  14  10  14
M  END
> <PUBCHEM_COMPOUND_CID>
10512259

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.18
3 -0.57
4 0.09
5 0.18
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A0678300000001

> <PUBCHEM_MMFF94_ENERGY>
28.3932

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334015003737318453
12423570 1 9044063320046789873
12932764 1 17489579035655470245
13380535 76 18409727361541429275
14325111 11 18410012143484442381
14993402 34 18335988661173697853
15310529 11 17240756315499441405
15775835 57 18114749342585602660
161256 15 18198066867504609687
16945 1 18342457045372687505
19026448 4 16081083788434539953
193761 8 17907861699913355185
20645476 183 17897174717511300766
20645477 70 18268706113877490263
21040471 1 18413388748061993906
21501502 16 18125727785921398313
23235685 24 18410290332858540469
23402539 116 18272365425586271476
23402655 69 18197762333961882157
23463225 33 18335415734137666386
23552423 10 18193281797232366983
241688 4 17544199276940408922
2748010 2 17979913036331573929
369184 2 16805318907373528009
5084963 1 18201726106837126688
528862 383 18263075539725850531
528886 8 18411980303620749283
53812653 8 18410300219694122180
7364860 26 18057884636927292438

> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
4.67
1.91
0.77
1.96
1.02
-0.02
-1.02
-0.2
-0.58
-0.18
-0.38
-0.06
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.141

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$