40172
  -OEChem-09292105373D

 22 23  0     0  0  0  0  0  0999 V2000
    0.3969    0.1301    2.8003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.5902   -0.0193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.0671   -2.5198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -2.3942   -0.2750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    2.9614   -0.2826 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1533    0.0724    0.3563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    0.1129    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    0.1262   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.1140    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    0.0991   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0475   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    1.3659   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.0861   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.1011    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -0.9815   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.4318   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.0872    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    0.2582   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    0.0977   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    2.2851   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.1018    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    0.3138   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.18
16 0.18
17 0.18
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 17 rings
6 8 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00009CEC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.954

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17677051226942036125
11796584 16 18271244894636897294
12236239 1 17676202468152135781
12500047 106 18341886373036386998
12714826 92 18130235955177901807
12716301 132 18270660022768918691
12788726 201 17679323002400936027
13134695 92 15913323572622695528
13296908 3 17275390897446087926
13538477 17 18041266742912795099
13911987 19 16558744681019729096
13965767 371 17608929785462877813
15219456 202 17561361802951430924
15342168 16 15213886902712081262
15375358 24 17418088819835109674
16752209 62 18262784259918986759
16945 1 18336550511736712931
18186145 218 17917157104163341868
19049666 15 17775289313586060171
19422 9 17821444659915211642
200 152 16660633077237093807
20279233 1 17703791422717196646
20510252 161 18343017830836658777
20645477 70 16343423903967662228
20871999 31 18340781406578670925
21065201 7 18341613698511053934
21618674 53 17822585918910155729
21639500 275 15553864715482842288
21756936 100 17097243638769261220
22094290 60 18410854395240165987
22112679 90 17967809444555212285
23175994 123 17060624412258362936
23366157 5 17753612334945599363
23402539 116 18410565206285803750
23526113 38 17417806206132948530
23557571 272 18273494580635439848
23559900 14 18130229234181675494
23598291 2 17676206870551649862
298252 57 18261117318058931640
474 4 16805327690914048644
573450 72 18261383430269842850
6049 1 17846781836167836201
621550 5 17773333416018960835
7615 1 17676478449902793205
77492 1 17676201368624696717

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.23
2.21
1.81
3.7
0.08
-0.5
-0.73
2.05
-4.2
0.31
2.17
-0.13
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.694

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$