66656
  -OEChem-10101916113D

 23 24  0     0  0  0  0  0  0999 V2000
   -3.7333    2.1329   -0.4979 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -2.2936   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0743    0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    1.1028    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -0.5504   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.8605    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -1.1391   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -0.1954    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.8738    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.9015   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -1.4166    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.7789   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.5393    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.4416    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.5915   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.0387    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    1.5429    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    2.8403    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    1.9807   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    1.8562   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.2856    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -2.4863    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.5513    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66656

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.51
5 0.12
6 0.33
7 0.57
8 0.12
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
5 3 4 5 6 7 rings
6 8 10 11 12 13 14 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>
0001046000000001

> <PUBCHEM_MMFF94_ENERGY>
41.8507

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410292505938094277
11132069 177 18261390095769267037
11471102 20 18342173311179908220
12500047 106 18334576793917636295
12932764 1 18337685151849339867
13380535 21 18338248088959823411
13380535 76 18409726283240692498
13897977 150 18338797819151535813
14144814 61 18408323289228783193
14325111 11 18410292518770079785
14415576 193 18410014342676561700
14648413 74 18339082583857053802
14897335 6 18411412904028539669
15219456 202 18411703183593203082
15279308 100 18336270020302030671
15279308 16 18335985358333024747
15775835 57 17988365991331181678
16945 1 18196942067156828483
18186145 218 18270687441787459681
200 152 17774996882490610415
20201158 50 18341051826283343319
20279233 1 18410294705056087503
20510252 161 18410858772181177569
20645477 56 18261395507924016685
20645477 70 17917431977754239694
20871998 184 18267311017804438359
21486144 27 18336262332453197173
21501502 16 18410006628635703523
23402539 116 18116985788128717655
23402655 69 18200869591700988613
23559900 14 18269552750504782722
25 1 18193555558816975293
2748010 2 18410303492501321871
495365 180 17986935401996477657
5104073 3 18408887330051157441
6333449 129 18408040710830547199
69090 78 18412822482800203463
7364860 26 18341613655688267198
90316 7 17240746394162320660
9709674 26 18411422799786644791

> <PUBCHEM_SHAPE_MULTIPOLES>
274.15
6.75
2.22
0.7
0.64
0.08
-0.01
3.37
0.01
-0.26
-0.13
-0.04
-0.04
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.352

> <PUBCHEM_SHAPE_VOLUME>
156.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$