3136298
  -OEChem-05032421143D

 34 36  0     1  0  0  0  0  0999 V2000
   -4.5599   -0.3189   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -1.8129    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -0.8755    0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -1.3777    0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.9056   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598    1.3281   -0.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2505   -0.5892   -0.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3477    1.4450    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    0.2664   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    2.5572    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.0210    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.6159    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.5652   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -0.9911   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -1.9518    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -0.3806   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -1.6359    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -0.0521   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.3232   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.4568   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.5812   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.8422   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.7276    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    1.7539    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    3.2978    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -2.3375    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    3.3984    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    1.5550   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -2.9430    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.3899    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -0.5686   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.1009    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    1.4884   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    1.3690   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3136298

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 -0.29
11 0.1
12 -0.29
13 -0.15
14 0.66
15 -0.15
16 0.09
17 -0.15
18 0.42
19 0.06
2 -0.57
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 -0.87
6 0.28
7 0.43
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 14 anion
5 5 6 8 10 12 rings
6 4 5 6 7 9 11 rings
6 9 11 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
002FDB2A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.174

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.955

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337670819770398084
108231 29 18338797943610648481
10906281 52 18270973358324688165
10967382 1 18265615557878281380
11112241 14 16768715254884317544
11680986 33 17977383064154790017
12788726 201 17914605069615752025
13027679 85 18339922727079461389
13032168 30 18408327687196231818
13140716 1 18122349244044701091
14178342 30 18122049919705771058
14787075 74 18191023602291531758
15196674 1 18407759240059146108
15442244 35 18049440345082429746
16945 1 17833831568929737823
17349148 13 18040433287519210082
200 152 18410287021486241207
20449540 30 18335979757690857333
20510252 161 18342740693470877416
21029758 11 18341608265424955605
21267235 1 18408892836168003742
21501502 16 18267583494681979346
2297311 6 18272945920565213630
23236772 104 18336829693195424625
23388829 49 18409173198964300181
23402539 116 18201430398265230359
23557571 272 18131358483751409230
23558518 356 18192441766001206770
23559900 14 18268139852245813966
23566358 27 18122641456714088070
2871803 45 18335133185434969030
312423 11 18336273332186403062
3312278 4 18408319969503958303
34934 24 18410285917859286487
474 4 17604437418065958332
5104073 3 18339921524688845586
537710 114 18335142041536214212
7097593 13 17612585631929421994
9709674 26 18340211778384101438

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.03
2.47
0.89
5.01
0.92
0.05
-1.74
-0.71
-0.96
0.65
-0.39
0.2
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.688

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$