94684
  -OEChem-10091912533D

 35 36  0     1  0  0  0  0  0999 V2000
    5.8242    0.3172   -0.4890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -1.5211    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.5207   -0.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1967    0.7122   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.7944   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -0.2749   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.2959    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    1.6352    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    1.4673   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.2998    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.1450    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -1.2740    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.1245    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -1.1307   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    1.2680    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    0.1404   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.8651   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.5391   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.6631   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.0491   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.3081    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.1897    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.2333   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.0643    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    1.1162    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    2.4878    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.8104   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    2.3107   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.8756   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -1.2501    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    0.4646    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -2.2680    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    2.0084    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -2.0182   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    2.2646    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94684

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
13
16
25
5
14
8
26
9
20
12
4
22
10
3
23
19
7
2
21
24
27
17
18
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.1
18 0.1
2 -0.3
3 -0.04
32 0.15
33 0.15
34 0.15
35 0.15
4 0.09
5 -0.05
6 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 4 7 8 9 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000171DC00000001

> <PUBCHEM_MMFF94_ENERGY>
46.9857

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187358814203834973
10608611 8 18408879667908823072
10616163 171 18272089439098230302
10680689 15 18187366549118012515
12500047 106 18334569135901400111
12507557 5 18411979187161724784
12916754 54 17845370127688667879
12932764 1 17822000982792020003
13214271 11 16805605846039080805
13296908 3 18202561812888728314
13760787 19 18413388739482966174
14252887 29 11891324332359722328
15239154 128 18333733502975148892
15309172 13 15864067676285551211
15442244 35 18125441908587398162
17834072 8 18272936003480608220
18186145 218 18410571786444706802
19862831 5 17775284962989813792
1986462 14 18412826910251940326
200 152 17346880039883190552
20645477 56 18334011683801425781
20645477 70 18130229246840217766
20871999 31 18410845582278517607
21267235 1 18341622528652545594
21709351 56 18409444821744788292
221490 88 18268433606359593562
2306618 200 17418102018180018067
23402539 116 17676482848555744876
23402655 69 18410011005576552356
23557571 272 18272376416164852223
23559900 14 18059568122800451120
300161 21 18335695040430095090
3545911 37 18411420613405106704
4028521 119 18261385612145215509
4214541 1 18411981364335252982
474 4 17895199956131501100
4990 188 18201728362254152622
5104073 3 18411697707916291410
542803 24 16950566579936587332
58051976 100 18343581880006510095
633830 44 16732984189582688474
77779 3 18411420622090097254
93112 12 18342172271618370458
9709674 26 18412831308467906030

> <PUBCHEM_SHAPE_MULTIPOLES>
325.27
10.62
1.67
0.95
7.51
0.12
0.13
-1.39
1.44
-0.91
0.03
-0.65
-0.19
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.099

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$