66024
  -OEChem-05072416423D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.5807   -0.3074    0.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -0.2717   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0663   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.0402   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    1.1301   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -0.7163    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    1.1867    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -1.1296   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.1628    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.1537   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -0.0073    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.9776   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.0796   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.6041   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -1.2481    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    1.2165   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.8995    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    1.3670   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.7299    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -0.7237    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -0.0468    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    2.1031    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -2.0283   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    2.0551    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -2.0649   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.0262    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66024

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.15
11 -0.15
15 0.36
2 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.41
4 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 5 6 hydrophobe
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000101E800000001

> <PUBCHEM_MMFF94_ENERGY>
17.1264

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060416898184086110
10608611 8 18409724058590233413
10980938 120 18202278126162050772
124424 183 18335692798204056565
12932764 1 18272091621199345423
13296908 3 18333732407694950847
14144814 61 18060139825427462993
14252887 29 18272654511377067978
14325111 11 18412260649036911309
15219456 202 18409726253159973805
15653759 3 18187367618950075537
15775835 57 17418093264535527912
17844478 74 18334574633412157253
18186145 218 17846503633729273807
20201158 50 18410290281139610795
20279233 1 18333730208851140839
20281407 28 17821731598058570198
20645477 70 18200022941809070535
20715346 28 18335420166702022109
20871998 22 17772477785704231270
22485316 2 17167857556379774275
3248919 1 17748545961252101871
57812782 119 18334573551401885507

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
7
1.29
0.89
4.16
0.12
-0.05
-0.26
-1.43
-0.42
0
0.38
-0.03
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.449

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$