18695497
  -OEChem-12282221293D

 24 25  0     0  0  0  0  0  0999 V2000
    0.8040   -0.5520   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.8790   -0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.0211   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    0.1237   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    0.4248    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -0.8505    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -2.0569    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.4801   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    1.0356    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -0.4719    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    1.8414   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.8837    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.7234   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.8821   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.4497    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1470    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -3.0581    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    2.2283   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.9343   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.3245   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    1.3172    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -1.2077    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.8873   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    1.1933    0.3626 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  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18695497

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.31
10 -0.15
11 -0.15
12 -0.15
17 0.15
18 0.15
2 -0.71
22 0.15
23 0.15
24 0.15
3 0.26
4 -0.15
7 0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
5 1 2 4 6 7 rings
6 4 6 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
011D454900000001

> <PUBCHEM_MMFF94_ENERGY>
14.8839

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339643313407529964
11132069 177 18409732867457147269
13024252 1 13407062709015633287
13380535 76 18410571768948618783
14325111 11 18411136905314498924
14614273 12 18188484679793260757
15219456 202 18202008698700604318
15775835 57 18408885131370922544
16945 1 18335433382327045207
17846911 113 18411695491317598416
18186145 218 18059304153862362724
20510252 161 18342461456066912424
20645464 45 18201442492935041180
20871998 184 18198911494229834223
21040471 1 18336557022870236535
21524375 3 18341888567764759658
23402539 116 18270108158126497439
23559900 14 18271535230504971652
2748010 2 18191599553321850919
305870 269 18261950730893500042
43471831 8 18260827081513000210
53812653 166 18342738498769216297
6333449 129 18341610451262440557
7364860 26 18053664668281649894

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.3
1.96
0.71
4.92
0.41
-0.01
-2.45
-0.91
-0.71
0.03
0.15
-0.03
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.427

> <PUBCHEM_SHAPE_VOLUME>
135.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$