9213
  -OEChem-04162413333D

 24 26  0     0  0  0  0  0  0999 V2000
   -0.0070   -0.8556   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    1.9266   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.7878   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.5239   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.5161   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.8078   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.0748    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    1.9137   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -1.5550   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -1.5673   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.0475    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    0.0405    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.2730    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -1.3080    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.0003    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.8762   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    2.0946    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -2.5783   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -2.5894   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    2.0649    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.2596    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -2.0753    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -2.1230    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.2093    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9213

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.06
17 0.15
18 0.15
19 0.15
2 -0.63
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.08
5 0.08
6 0.18
7 -0.15
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 3 4 7 9 12 13 rings
6 5 6 10 11 14 15 rings
7 1 2 3 4 5 6 8 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>
000023FD00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7768

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18260829284820004122
11086676 242 18409455773320620528
11132069 177 18412821382681745354
11471102 22 18409172138117778386
12251169 10 18342176669696504195
12382932 28 18343022176979617257
12696612 119 18411142471349437164
13296908 3 18259982652144806690
13299463 15 7925623414762005927
14144814 61 18411983572048806395
15309172 13 17703785903494525094
15375462 189 17967812713188855050
15375462 478 18272651281302821799
15653759 3 18261674783402315402
15775835 57 17989207100546463786
16945 1 18411982455262422525
17804303 29 18269561533338213870
17844478 74 18336544928384684172
18186145 218 9223237355333741426
200 152 18130773599706105527
20361792 2 16443347576302339479
20528008 55 18342733001374328139
20559304 39 18338243785270834541
21267235 1 18410302418680538890
21501502 16 18338241573689653205
21501925 9 18410011078522333643
22112679 90 17055550346685399839
22445834 79 18339081596114731043
231179 274 13470413227339005003
2334 1 18411136969469937767
23388829 49 18055060232010017951
23402539 116 18342165641096369949
23419403 2 16265111334397862133
23463225 33 18409731785035665972
23559900 14 18192992621938671790
2748010 2 18051696546688701197
7364860 26 18267871755749468988
84936 31 15912209685549443734
8809292 202 18263085431315095138
90316 7 18188769444425100705

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
6.01
1.94
0.87
0.03
0.27
0.01
-1.38
2.17
-0.01
-0.17
0.01
-0.03
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.219

> <PUBCHEM_SHAPE_VOLUME>
156.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$