64161
  -OEChem-07212422503D

 33 35  0     0  0  0  0  0  0999 V2000
    4.7666   -0.0192    0.9121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.3201   -0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8247   -0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -0.4294   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2610    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.8187    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.8573   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.6776   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.3937    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.4326   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.4373    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -0.3992   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    1.6699    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0987   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.5426   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -2.1534    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    1.4014    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    1.4672   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -2.3145    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -2.2889   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.2964    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.1984    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.1311   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    1.3376   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.1489    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.0461    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -0.9807   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -0.1102   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.9955    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    2.5776    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -1.8167   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.6343   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.2056   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
14 0.57
15 0.35
2 -0.57
3 -0.73
31 0.37
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_CONFORMER_ID>
0000FAA100000001

> <PUBCHEM_MMFF94_ENERGY>
34.9539

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.979

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17918003779714346371
11315181 36 15285355137902481596
12423570 1 12199992344538061687
124424 183 17458337516664162516
12491281 212 17968937479208422541
12932764 1 18040722480509719658
13024252 1 13984665854174616047
13214271 11 16774081781980815747
13296908 3 11386374746584431478
13581323 91 18260839210637339070
14144814 61 18409450267668438530
14817 1 13154358193987551977
15309172 13 18334298647704376498
15775835 57 17822287929551719532
16945 1 18338808891471892279
18186145 218 17703516515167520046
200 152 18130496509316036535
20525323 117 17060342907095418534
21524375 3 17025978637801049333
2306618 200 18335979796334805377
23402539 116 18334846230417599063
23419403 2 17841134865070516787
23557571 272 15195288659533982192
23559900 14 17703506585488189114
369184 2 18412553114887660397
5706482 22 18337953389826320315
57812782 119 18260263062323075358

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
6.19
1.4
1.35
9.34
0.01
0.1
-0.17
0.75
-0.71
0.03
-0.64
0.18
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.421

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
