2256
  -OEChem-04162417143D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.4425    3.8203   -0.1067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.4365    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.0529    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -0.3391    0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    2.0113    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.2493   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -0.9026    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.8435    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.5257   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.7107    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -2.4287    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.0036    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.3410    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    2.2018   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.5229    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    1.2284    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -1.8470    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.2407    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.3935    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.6165   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -2.5299   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -0.9230   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -2.6856   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -2.6169    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.7918   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -3.1326    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -3.2048   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -4.3892    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2256

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.72
11 0.37
12 0.72
14 0.8
16 0.4
2 -0.87
25 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
3 7 8 9 hydrophobe
4 2 4 5 10 cation
4 3 4 6 12 cation
6 4 5 6 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000008D000000001

> <PUBCHEM_MMFF94_ENERGY>
30.6472

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17185030566480027093
116883 192 18413109463629439295
12500047 106 18050284770064984406
12532896 13 17908416961696085692
12553582 1 18266190597869826439
12716758 59 18052823550649889396
15042514 8 18408888399888669899
15442244 35 18195534907723266691
16945 1 18338239241316826100
19591789 44 17835248839903296171
20510252 161 18055912087181357248
20524608 308 18267022743630299330
20645476 183 17756168707832164942
20645477 70 17544747289494239303
20871998 184 18201434774889613350
20871998 22 18194400215295656579
21452121 199 18191857036452880088
21665056 4 17977387131341295151
2255824 54 17475241674464459439
23402539 116 18269538460884819253
23557571 272 18200595796436779540
23559900 14 17910956834638066294
257057 1 18265890431316171761
2748010 2 18268701882543230749
3091708 16 9277395982630016633
33824 294 17040917040957941507
43471831 8 17616815435997158025
458136 41 17114403441433796913
54173680 148 18409726248843758075
6025842 7 17258493873940781031
7364860 26 17691127458257694163
81228 2 18411981330197229753
88987 49 18265061223972089078
9709674 26 18199744752772387398

> <PUBCHEM_SHAPE_MULTIPOLES>
265.08
5.3
4.27
0.75
5.29
0.71
-0.11
-3.53
0.46
-5.74
-0.1
0.5
-0.18
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.945

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$