3604
  -OEChem-04252415023D

 44 43  0     0  0  0  0  0  0999 V2000
   -4.3643   -0.0222   -0.0070 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3644    0.0228   -0.0039 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.7669    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    0.7659    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.2260    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2273    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.4968    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    0.4955    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -0.9883    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    0.8936    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.8512   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    0.9880    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.9378    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.8036   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -1.4059   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -1.4077    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4372   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.3735    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    0.8435    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.8956   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.8674   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.8749    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.1391   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.1498    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1340   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1524    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.5912    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -0.4063   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -1.6236   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    1.7474    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.2652    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    0.3061    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.7103   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.2346   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    1.2175   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    0.4071    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    1.6557   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.5567    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.7874    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -1.3104    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.3837    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.6650   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.1553   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -1.1672   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3604

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -1.01
10 0.5
11 0.5
12 0.5
13 0.5
14 0.5
2 -1.01
3 0.5
4 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
4 5 6 7 8 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000E1400000001

> <PUBCHEM_MMFF94_ENERGY>
44.9886

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17821731641646410217
10912923 1 18411138038916749163
11287383 113 18410575123454947690
12091667 2 17458344147618978729
13533116 47 15913055279074819710
14123238 8 18410573998036353027
1420 363 18409173233714396219
14251718 22 18408603694690097643
17834072 33 18333728043850091499
17834076 25 17704074010275039968
17844677 252 17894633651392026957
19489759 90 17203608173052164995
200 152 17131835365247234987
20281389 69 17603862257283345605
20645477 70 17989213603628519454
220451 1 18187090545961590946
22485316 2 18186799197176677146
23402539 116 18187076257042941869
23402655 69 18060138752044374214
300161 21 18409160043800978970
42788 4 18413671322529207344
522135 26 17458344135404015898
5374978 207 18272364274751197032
542803 24 17989489619052599136
57483677 66 18408320008042963715
90127 26 17530686510990019781

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
15.25
1.11
1.06
0
0
0.05
0
0.06
0
-0.03
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.411

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$