5329
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1044   -2.1487   -0.2721 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    1.5691    0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -2.2002   -1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.3173    0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.7145    0.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.5299    1.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    2.5426    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.7712   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.2997   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.7413    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.4365    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.4302   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    1.4003   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    0.3594    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.1216   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    1.1691   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    2.1510   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -1.9159    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.3003   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -1.5616    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    2.2285   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    0.3715    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.7187   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    1.7362   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    3.0430   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.4555   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210    3.3203   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    2.5655    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5329

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
7
15
10
4
9
5
13
12
1
11
14
16
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 -0.15
11 0.43
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.04
17 0.18
18 0.42
19 0.15
2 -0.02
20 0.15
21 0.15
22 0.15
23 0.15
27 0.4
28 0.4
3 -0.65
4 -0.65
5 -0.7
6 -0.41
7 -0.9
8 -0.01
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
5 2 6 11 15 16 rings
6 8 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
000014D100000006

>  <PUBCHEM_MMFF94_ENERGY>
34.0743

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18198646460408823936
10498660 4 18335697307925200173
12173636 292 18339920519112882549
12363563 72 9007056872333403705
12633257 1 17751352885499332601
128993 33 18411135865821987792
13764800 53 18335139851139699561
14386348 128 18413111683885061496
14787075 74 16593107854643738547
15309172 13 18407760339460127445
15775835 57 18409732893316517960
16945 1 18264483069296648835
17134986 127 18338235968514641580
18186145 218 17632301198122564448
21524375 3 18342450443734004255
22112679 90 17472441196863459391
23419403 2 17332309311729313970
23558518 356 18337094726969741643
238 59 18198881674593495789
25 1 18059866021230694506
2637199 183 18338529568405860668
31174 14 17756425963736089447
430814 3 18334853931019614842
44154327 71 18334860489392906749
474 4 18266172821553959389
549884 4 17489860544601704992
5845 1 10118886861440701838
6442390 28 18339656606610990043
7364860 26 17978792307502403111
7808743 9 18264495168494341348
81228 2 17908688876102170547

>  <PUBCHEM_SHAPE_MULTIPOLES>
321.15
5.71
2.99
1.22
1.14
1.22
0.04
-5.32
-0.23
-0.67
0.45
0.27
0.06
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.875

>  <PUBCHEM_SHAPE_VOLUME>
183.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
