458
  -OEChem-05142411373D

 24 23  0     1  0  0  0  0  0999 V2000
    2.7280    0.1391   -0.7226 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4692    1.6352    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.2760   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -1.7938    0.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    0.1520   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.5072    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.3537    0.4887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9675   -0.8980    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    1.6035    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.2990   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    1.2396   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.0124   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.3635    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.5841    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.1586    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -1.9236   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.8826    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -0.5303   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.0475    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.3562    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.3316    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921   -1.9945   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -2.1263    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    2.0756   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
24
3
28
17
13
29
30
32
20
14
5
9
31
33
27
25
8
1
26
10
2
4
15
19
12
11
22
7
16
21
18
23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000001CA00000006

> <PUBCHEM_MMFF94_ENERGY>
9.5129

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18343022185690987884
12716758 59 18408605889455426402
12932764 1 18267882725185249914
14144814 61 18334859398528703032
14325111 11 18410857672273754564
14390081 3 18410576201412825544
190213 19 17385728001837605940
19973954 147 18338241586490438384
20201158 50 18271812298149235238
20645464 45 18411427184816001847
20653085 51 18129674001814986449
23402539 116 18342167861177470855
3248919 1 17274836756781924170
93112 12 18410295834896269534

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
6.61
1.48
0.75
1.46
0.2
-0.05
0.36
-0.39
0.13
0.22
0.14
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.264

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$