66327
  -OEChem-10091916593D

 30 31  0     0  0  0  0  0  0999 V2000
    0.3552   -3.3844    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.5365    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    2.1119    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    0.0345    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.3602   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.7278   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.1213   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8434   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.2092   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.2951    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -0.1367   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -2.2455    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.8928    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    0.4612   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    0.9760    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.7194   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    2.0548    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    3.1716   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    2.0620    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -0.1361    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -0.3541    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.5315   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.8092   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.7855   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.6683   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    0.2369    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.5338   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    1.2940    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.5262   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029    1.4416    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66327

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 0.49
13 -0.15
14 -0.15
15 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 0.14
6 0.14
7 -0.28
8 0.04
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001031700000001

> <PUBCHEM_MMFF94_ENERGY>
31.6409

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335701606997611271
11578080 2 17267177421080555409
11640471 11 17774450365050688257
11725454 13 16807819171504061095
12119455 92 18041547100902590245
124424 183 17240194413465266749
12491281 212 17703799140715509008
13380535 76 18270961353500777118
13581323 91 14851609868922605777
14787075 74 18057606680024396595
15309172 13 18334295383222990612
15502708 68 18336263453255051202
15653759 3 16877946039855486133
15775835 57 18131073735804358209
16945 1 18337675200372983927
1813 80 17337881426015860982
18186145 218 18341899584271367644
18219364 16 18334014990736449973
19049666 15 17534621512945167317
19765921 60 18201998837281489555
204376 136 18335986444965025186
20510252 161 18052819440081695003
21041028 32 17616823127898424443
21499 59 18411416224096236375
21524375 3 18343582966495786967
21639500 275 18337662040635354599
23184049 59 18335135371836936778
23419403 2 12986933741106386719
23557571 272 15267341838055489969
23559900 14 15123512450510456606
23598291 2 17843399575339752631
25 1 18412267220357953780
2748010 2 18263661686781676814
305870 269 18410293575374128745
4340502 62 18337685152745996243
474 4 18413672408992695449
63268167 104 18343582936484049068
6333272 397 18411420643633466779
633830 44 18200886096859283052
7364860 26 18196091045178210751
74978 22 18266179624723906596
77492 1 17846212211840284199
81228 2 17685221959566861538
84936 182 18201993309448063920
9981440 41 17198235040274379176

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
6.06
2.35
1.07
0.34
1.89
0.03
-3.22
0.18
-1.24
0.36
0.78
-0.15
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.047

> <PUBCHEM_SHAPE_VOLUME>
166.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$