21394656
  -OEChem-12282221203D

 24 25  0     0  0  0  0  0  0999 V2000
    0.9038   -1.0436   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.0774   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.2852    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.4093   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    1.6200    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    2.2675    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.6783   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.6266    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.5672   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.9073   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.7801   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.8009   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -2.4841    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.6572    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    3.3196    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.8787    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.3010   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.6694    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.7968    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -2.7544   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.6458   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.3234   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -3.5245    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.0235    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21394656

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 0.14
12 -0.18
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.31
22 0.15
23 0.15
24 0.15
4 0.03
5 -0.15
6 -0.15
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
6 1 2 3 5 7 8 rings
6 2 3 4 6 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
014674E000000001

> <PUBCHEM_MMFF94_ENERGY>
40.7032

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17979072682687605711
13140716 1 18411981355803451482
13380535 21 18412273834671172300
13380535 76 18125998265502360455
14790565 3 17328037967144007421
15001771 113 18409453621478714492
16945 1 18338516331084441716
17990270 104 18337668732326341954
193761 8 18411136969538756180
19973954 147 18410854382260273036
20511035 2 18201146689942422796
20588541 1 18126287428581222718
20645476 183 17755045024012558478
20645477 70 17254825894523798519
20871998 184 18273496775453217271
20871998 22 18194974156239368651
21501502 16 18411420634901048708
2334 1 18339359789599374902
23388829 49 17837767090592103173
23402539 116 18126831716975674125
23552423 10 18334015029396391532
23559900 14 18054508011940527886
241688 4 18409447033146647265
25 1 17397251742817564213
2748010 2 18340762744945633068
3312278 4 18410857689501206944
54173680 148 18410294670601663482
81228 2 18409157831776985041
8809292 202 18337393746929404834

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.35
2.79
0.65
1.6
0.28
-0.01
2.02
-0.14
-1.18
-0.21
-0.08
0.06
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.109

> <PUBCHEM_SHAPE_VOLUME>
143.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$