296325
  -OEChem-06192423163D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4670   -0.5223   -0.9345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    1.3078    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.6377    0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.1487    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -0.5423   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.0323    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.2248    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.8312   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.7148   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -1.4868   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    0.0891    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.7975    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.1037    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    1.9714    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    1.2257   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.6502    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    2.7842   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -2.4323   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.6949    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -1.0726   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -1.8595    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5219    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
4
10
2
8
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.14
11 0.57
12 0.35
13 0.15
14 0.15
15 0.15
16 0.37
17 0.15
2 -0.57
3 -0.55
4 0.12
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0004858500000001

> <PUBCHEM_MMFF94_ENERGY>
31.3649

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18335708208794595430
11543360 7 15574996220988687387
12032990 46 18411139181684232035
12186901 62 18337113371405936231
12932764 1 17677041361201489232
13024252 1 17167866335862574513
14144814 61 18336541634208006986
14325111 11 18410007736779379536
14993402 34 17167865278878789078
15536298 74 18340486767960019504
15775835 57 18042126462026393176
16945 1 18337945671875701249
177051 138 18412824711344774622
18186145 218 18114174250506200389
1986462 14 18412266103724570078
20871998 184 18272930531618498071
21061003 4 17132113550189306897
23402539 116 18341321254362027255
23552423 10 18187642522304979025
23559900 14 18270956831353862586
2748010 2 18339065094861267017
57096353 35 18113900472369600574
6333449 129 18340482283976894973
7364860 26 18269556216427586360
8030462 33 17894910719979795770

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
7.4
1.57
0.73
5.23
0.31
-0.07
-2.38
-1.27
-1.1
-0.02
0.42
-0.05
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.783

> <PUBCHEM_SHAPE_VOLUME>
140.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
