10624
  -OEChem-06192615443D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.4461   -2.8951   -0.0303 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.3055   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -3.2739   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.5053   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -3.3506    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    3.1986   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.5653    0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    1.7647   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.2191   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.0232   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0784    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.9465    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    3.0990   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -0.3491    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.5646    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.7457    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.1980    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.7738   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    0.5417    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.2619   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.8766   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.4388    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    2.0704    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.9872   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    4.0655   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    2.2986    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.7868    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -0.1315    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.7518   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.4596    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.2083   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.2064    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -0.1197    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.5482    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.1953   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -4.4684   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  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>
10624

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
22
33
26
16
11
34
27
24
10
12
30
7
25
6
3
23
4
17
19
29
9
5
15
31
20
8
28
14
32
2
13
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
11 0.27
12 -0.15
13 -0.3
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.35
24 0.15
25 0.27
26 0.15
27 0.15
28 0.15
3 -0.77
35 0.5
36 0.5
4 -0.77
5 -0.7
6 0.03
7 -0.81
8 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000298000000001

> <PUBCHEM_MMFF94_ENERGY>
2.8078

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337961082191784157
1100329 8 18121216743269094027
11578080 2 12963442546551616112
11680986 33 17831309298305035717
12035759 4 18127100053853174567
12553582 1 17617951669590085566
12633257 1 18200295728546853128
13140716 1 18121785190263254416
14022349 108 18051143492682671721
14178342 30 18269015119346823905
1420 336 18121220041376390986
15006816 218 18194966232029657526
15042514 8 18336548312650296986
15420108 30 18129669574257429923
16110190 28 17829584199527670642
16945 1 17617950565952639773
193761 8 17760653568591387461
19591789 44 18267308616790918062
20028762 73 18129109003669255887
20510252 161 18343301423069352712
20645476 183 17533808101704926229
20905425 154 17907308653917122591
21650355 55 18338507655430235272
22182313 1 17537167943579905685
23184049 29 17906454681348674196
2334 1 17402340767877137437
23402539 116 18270951440558074061
23728640 28 18337951289587514210
257057 1 17764298844404872796
266924 87 18048868611773565701
2748010 2 18265629684052169861
43471831 8 18191024499786598993
465052 167 17677914472835396273
5364581 5 18053922212840292064
58807428 26 18338242544204718929
6338986 31 17405984532063042911
7364860 26 17836369246182931415
81228 2 18194949971130461762
9709674 26 18343303704054942302

> <PUBCHEM_SHAPE_MULTIPOLES>
361.42
5.98
4.45
0.96
6.57
3.37
-0.09
-1.57
-1.93
-1.71
0.65
0.31
0.32
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.44

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
