5372441
  -OEChem-12282221453D

 31 31  0     0  0  0  0  0  0999 V2000
    1.2971    0.7245   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    1.8542    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.4026    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.5930   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.0195    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2624   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.8618   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.0487   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -1.2644    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -2.4242   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.4328   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -3.7376    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    1.2266    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.3558    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.3493    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.1936   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -0.3824   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.0639    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.3111    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.3499   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.0318   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.7489   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -1.4858    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.2181    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -2.2296   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -2.5223   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.4649   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    1.0136   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -4.5534   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -3.9833    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.6862    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5372441

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.84
11 0.34
13 0.36
2 -0.56
22 0.15
5 0.37
6 0.37
7 -0.05
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 12 hydrophobe
1 2 acceptor
4 8 9 10 11 hydrophobe
5 1 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051FA1900000001

> <PUBCHEM_MMFF94_ENERGY>
19.4438

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266736879202546903
10465860 228 18052544266270536857
12500047 106 18342453781477045936
12932764 1 17531515577412409604
14178342 30 18192413376857795538
15279307 12 18186794824931741866
15309172 13 18334854996192713685
15502708 68 18266173925038378799
15906896 17 18270960279553575887
18186145 218 18270962340884572812
19021347 4 18411419522853074899
201361 129 18056203462368609593
20510252 161 18199468938398672281
20524608 308 18200311146793740350
20653085 51 17060337444139968585
20711985 327 8214130868065476173
20711985 344 18123750030406399495
20871998 184 18263369264044195863
21524375 3 18272084972748369605
23402539 116 18200299048424405047
23419403 2 17337649596871728959
23557571 272 17837196439904823056
23559900 14 18343301497043424448
23598291 2 17676778681249508388
23598294 1 18262806305363306745
276578 36 18341052908641306945
305870 269 18197214754946917113
7364860 26 17911518692946549031
74978 22 18338231695238797540
81228 2 18050556641131006131
81539 233 18263079912497994805

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.6
2.91
1.06
1.24
4.13
-0.1
-4.11
-0.93
-2.22
-0.1
0.24
-0.22
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.072

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$