74004
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.2198    2.0281   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.2899   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    0.4894    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -1.1586   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.1584    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.6843   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    1.8739    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -1.5340    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -2.1277    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.4141   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.0768   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -1.4750   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -0.5795   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.5781    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.4770    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -2.0750    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    2.3934    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.2399    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    3.6759   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.6686   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -3.2094    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74004

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.16
11 -0.15
12 -0.15
13 -0.15
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
7 0.31
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 5 6 hydrophobe
6 1 3 4 7 8 10 rings
6 4 7 9 11 12 13 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>
0001211400000002

>  <PUBCHEM_MMFF94_ENERGY>
47.6329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17402330867745489613
10967382 1 18050287265024160903
11206711 2 18335981956972199197
11578080 2 17170363314085124388
12382932 28 18268701882559009840
12423570 1 8535831992837119814
12524768 44 18269558402053834447
12716758 59 17981328885095983526
13380535 76 17617372226597964867
14817 1 14354439366800664740
161256 15 18266182918488965053
16945 1 18338516313914901159
17990270 104 18197503032740478574
193761 8 18338518671978995437
20645476 183 17605577456150401998
20645477 70 17835798978112549615
20711985 344 18268161859225429774
20871998 184 18271796879116370374
20871998 22 18341338871980271510
21501502 16 18195528327374264167
22802520 49 17914064092308529862
232386 152 18261101959746770810
2334 1 18266458891860294377
23419403 2 17264347450081083777
23552423 10 18045782552963357039
23559900 14 17623855622542267470
241688 4 18410858763063709177
2748010 2 18338513140102998021
5084963 1 18060143093786902859
7364860 26 17983300614197457200
81228 2 18340207362687813553

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
3.75
2.6
0.86
0.03
1.18
0
-1.81
0
-0.25
0
0.62
-0.32
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.644

>  <PUBCHEM_SHAPE_VOLUME>
144.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
