11096158
  -OEChem-06042102483D

 30 30  0     1  0  0  0  0  0999 V2000
    1.3419   -1.1600   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    2.1248   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    2.5119   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.6065   -1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.0146    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.3238   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.4924    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    1.1554   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7579   -0.2452   -0.8481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0169    1.2596    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0111    0.1056   -0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3471   -1.2896   -1.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0851    0.0776    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.1836    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -0.5666    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    1.3878   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.3292   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    1.2609    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.1953   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.1503   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.0641    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.9970    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.8630    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    2.0327   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.5091   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -2.6306   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.8236    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -0.2133    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.6547    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.1114    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11096158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
8
6
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A9505E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.1207

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341895181761129450
11086676 242 18335423486733055280
11132069 177 18272647943765300526
11471102 22 18336838553839543795
11680611 10 18050288360056660022
11769659 78 16081366366822187730
12202030 40 15865450926253289914
12251169 10 18411420647833592483
12423570 1 12390369711416192997
124424 183 17967245386874443351
13172582 1 18342170089938553454
14617773 55 17698709638634445350
15309172 13 18343863311933216766
15502708 68 18130793308783798127
16945 1 18412832386361558031
20361792 2 12757422921112479579
20511035 2 18117288162036034413
20871998 184 18266728104837438844
21029758 27 18260831484339391876
21061003 4 18343017749058349544
228727 97 11025787666002951414
23402539 116 18334846205080272893
23419403 2 12997152374811260452
2748010 2 18125435307190931462
3250762 1 17549262527896672518
449060 23 13984659248045696050
568465 68 18343585126869689849
81228 2 17829063021766467813

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
5.2
2.07
1.27
0.63
0.32
-0.33
-0.72
-3.03
-0.65
0.67
0.55
-0.36
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.607

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
