70540652
  -OEChem-04232415293D

 20 20  0     0  0  0  0  0  0999 V2000
    0.1690   -2.8069    0.0644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    2.6374    0.2367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.2457   -0.2913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -0.2517    1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.0759    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.2001   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.1796    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.2306    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.1784    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    0.4133   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.1311   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    1.2779   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.1232   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -1.2428   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.3470   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.4471   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.1479   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    0.4099   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -2.0304   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.2552   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70540652

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
11 -0.15
12 -0.15
13 0.18
19 0.15
2 -0.18
20 0.15
3 -0.18
4 -0.57
5 0.09
6 0.06
7 0.42
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 4 acceptor
6 5 8 9 11 12 13 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>
04345D6C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.4164

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337381661250156429
12119455 92 13912599498044688776
12423570 1 17485912331453410850
13140716 1 18266735956248457865
13380536 305 18410855507652597777
14614273 12 18116431449130908197
14911166 2 18411698798864201813
14993402 34 18410013242943251341
15775835 57 17967252009376442876
16945 1 18411411800601648777
18186145 218 18340476859575774469
193761 8 17762337311571583819
20233049 118 18333449841548926269
20588541 1 18335706018440480127
20645476 183 17894916268829998998
20871999 31 18267871759833316750
21293036 1 18410015437608242637
21501502 16 17980764835673067475
22802520 49 18057348109855081150
2334 1 18050561052357519385
23402539 116 18342451552362658966
23402655 69 18195510525515940941
23419403 2 16114505767679681285
23463225 33 18190452770983588090
23552423 10 17972877248303280085
23559900 14 18342461469985470660
2748010 2 18121211241394375445
3250762 1 17763749088622620184
4369600 1 18411981360182710492
5084963 1 17988928894013523979
528886 8 18411138038953789035
53812653 11 18340484560209231311
53812653 8 18334858281578756064
57177213 63 18264776445516895310

> <PUBCHEM_SHAPE_MULTIPOLES>
267.27
5.41
2.34
0.87
0.58
0.3
0.07
-0.71
-1.39
-0.05
0.22
-0.53
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.355

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$