75284
  -OEChem-04232414233D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.1378   -2.6746    0.0664 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    0.5526   -0.3473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -0.6482   -1.3851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.7340    0.2952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -0.6981    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    0.0447    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.0760    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.3224    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.0697    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.9192   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.4792    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.3584   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.5945   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    2.2067    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.7921   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    2.4806    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.1395   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75284

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.64
14 0.15
15 0.15
16 0.15
2 -0.18
3 -0.29
4 -0.29
5 -0.57
6 0.09
7 0.18
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001261400000001

> <PUBCHEM_MMFF94_ENERGY>
32.1128

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18339370750656568662
12932764 1 18113616763782977476
13380535 76 18342453785640105454
13538477 17 18187076286707046042
14325111 11 18410855460276075721
14993402 34 18260833687256616749
15219456 202 18130794503074447484
15775835 57 18113054943564165164
16945 1 18339636742344599641
18186145 218 18410856542576309437
20201158 50 17846229821375243670
20361792 2 14404912366717457520
20510252 161 18271812353931062905
20559304 39 18189324680822460946
20645476 183 17822581589324684487
20645477 56 18338237179890902948
20645477 70 17703796898605398606
20671657 53 17487641662213714692
20871998 184 18055922244778843167
20871999 31 18269556220310753263
21524375 3 18260268512362423306
22802520 49 18200330886795651150
23402539 116 18342164618377117332
23463225 33 18189887630649469955
23526113 38 17846218873118373602
23552423 10 18048595919978055467
23557571 272 18125730234147605148
23559900 14 18272090522305012868
2748010 2 18194675097966832297
3060560 45 18408603626049833702
3071541 37 18262238790318871479
369184 2 11891329884908404044
4990 188 18060703857918371535
5084963 1 18060140890500224618
6333449 129 18267865158420875696
633830 44 18272650117509401957
69090 78 18342737437859280310
7364860 26 18338510842585742570
8030462 33 18040438758917109560
81228 2 18048602821616155411
81539 233 18041555837362208695

> <PUBCHEM_SHAPE_MULTIPOLES>
269.14
6.31
2.05
0.95
1.13
0.93
-0.05
-2.28
-1.55
-0.27
0.16
-0.74
0.15
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.528

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$