442356
  -OEChem-09042100343D

 29 30  0     1  0  0  0  0  0999 V2000
    2.9003   -1.0723   -0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    1.7005   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.3321   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -1.1571    0.2087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7007   -0.4014    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.0080   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.7847    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    0.9487    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.3917   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.0803   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.7012   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.3811   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.0080   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -1.3352    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.4933    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.6761    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    2.1195   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    0.7885    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    1.4936    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.8359    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -2.1265   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -3.1426   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017   -2.8823   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -2.1643    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    2.7878   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    1.0638   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -1.9743    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -0.4021    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -1.8596    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 0.28
2 -0.53
20 0.36
24 0.15
25 0.15
26 0.45
3 -0.9
4 0.41
5 -0.14
6 -0.14
7 0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0006BFF400000001

> <PUBCHEM_MMFF94_ENERGY>
38.9909

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408323259163992666
10967382 1 18339083799422436813
11132069 177 18341327782242584706
11769659 78 18409443712989136619
12251169 10 18411135792880987714
12382932 28 18270679749326842586
12932764 1 18058739146339901929
13140716 1 18410294709224402714
14144814 61 18411142428394430897
14325111 11 18410298012154862949
15279308 51 18410852161646162638
15442244 35 18410011009660347682
15536298 74 18341615932258018580
15669948 3 18271810171786924559
15775835 57 18340218469631639217
16945 1 18267308637980619069
17804303 29 18270681953009127106
21501502 16 18411138073329319132
21501925 9 18409720764434284754
232386 152 18409732837624459014
2334 1 18338238287696695934
23388829 49 17980194510991812661
23402539 116 18129366151813187965
23463225 33 18408324367434431300
23552423 10 18190466154096173741
23559900 14 18200315391213160222
2748010 2 18410578404672909373
53812654 25 18342734104843326094
63268167 104 18336831982476504657
69090 78 18341327808497665533
7364860 26 18341615949390564392

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.31
2.29
0.77
1.61
0.22
-0.07
0.91
-0.86
-0.43
0.26
0.12
0.13
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.46

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$