4961710
  -OEChem-06202408563D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.0079   -3.2234   -0.3392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    3.0862   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.6872    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -0.0045   -0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.3681   -0.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.8586   -0.7608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6006    0.6538   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.1504    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.1199   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -0.9858    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.8995    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -0.0138   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6404   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.7145    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.7442   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -1.5931    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.7995    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    4.1724    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.2216   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    1.6152   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.0772   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -2.2119    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -0.8639    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.6415   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.3850    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.6523   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -2.1634    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.6201    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -1.9612    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    3.9407    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    4.3836    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    5.0569    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
34
6
43
24
18
55
12
52
35
19
17
2
38
41
22
49
26
33
7
40
23
50
15
32
44
20
1
29
51
4
16
30
48
9
53
10
37
5
47
46
8
13
45
28
36
25
54
27
14
39
11
42
21
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.14
11 0.66
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 0.35
18 0.28
2 -0.43
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.66
6 0.36
7 0.14
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings
6 9 10 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
004BB5AE00000003

> <PUBCHEM_MMFF94_ENERGY>
46.6048

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18263931097290140106
11578080 2 17970042617212026805
12173636 292 17907568130282443268
12553582 1 18411140268285006375
12788726 201 18194958548280534325
13083527 12 17475481325029088283
13764800 53 17201636636828970576
14178342 30 17974838476922138426
14617773 55 18189621553293824646
14787075 74 17975701902644669220
14817 1 15438406086119359252
15375462 189 18262531410614577939
15906896 17 17910100326888342181
16945 1 18266465299825003510
18186145 218 13406791129496263070
200 152 18186518795936833966
20510252 161 18196647398024636960
20600515 1 18059307516726829433
20645477 70 17837491118039010279
21296965 67 18340208582680110399
21524375 3 17120279240236328452
21650355 55 18340200804304264513
21731228 192 17402056599824388464
22112679 90 18196401214789020129
23402539 116 18272360941186837711
23419403 2 17104475229549740188
23557571 272 18201716194290003858
23558518 356 17548130031294427791
23559900 14 18410283689077007010
3084891 72 18195237820403005629
5902787 121 18340488988225951143
6992083 37 17538001368876466594
7364860 26 17908144626594371111
81228 2 18057615273879435505

> <PUBCHEM_SHAPE_MULTIPOLES>
349.71
5.45
3.79
1.18
0.56
4
-0.03
-5.25
-0.42
-1.46
1.14
0.23
0.16
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.704

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
