12599
  -OEChem-06042102343D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.4627   -1.5335    0.1397 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.8942    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    3.8450    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.3373    0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -2.2425   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -0.7447   -0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248   -2.4528    1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.2077    0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.8875   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    1.3018    0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.2854    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.6109   -0.3229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    2.6223   -0.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2157    1.3346    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1105    1.5972    0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028    2.0157   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.5751   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.2371    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -1.0924   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.0696   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -1.3149   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.9409    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    2.8473   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    2.0385    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    2.0688    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    1.2794   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    2.7464   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    0.0172   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    1.0761   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    3.6485    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -1.4020   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    1.7412    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -3.3808   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562   -2.7638   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -3.0527   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   -1.2488   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12599

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.54
15 0.28
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.4
34 0.4
35 0.5
36 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
4 1 5 6 7 anion
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000313700000001

> <PUBCHEM_MMFF94_ENERGY>
13.4858

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339642213901131519
11045515 52 18040714770954467717
11552529 35 17988639679685035579
11806522 49 18408604777122264904
12403259 226 18339075995931499488
12403260 363 18260828151544879952
12623949 98 17988660587491582766
12916754 54 18341051813804564992
13004483 165 18338505366481152551
13103583 49 17203339961230285827
13544653 18 18410858789149926353
14787075 74 18261393420369359712
14790565 3 17329147386670595620
15196674 1 18412262813542205346
15352361 1 18409167744688124067
15927050 60 17331968729402094092
17349148 13 17603590716233063746
17357779 13 18334844052816283021
17492 89 18338796694076566578
19141452 34 18339649936780038929
200 152 18130498643925526629
20261772 1 18059852900000552183
21673915 165 18341612628805812170
221490 88 18340488859767107894
22393880 68 18116145563512863094
23402539 116 18113615681466893841
23557571 272 18408884001710315957
23559900 14 18338227164043135952
2871803 45 18334571326350545251
314194 84 18268994365837632051
3421961 26 18266743678621092705
350125 39 18341891927062239936
46194498 28 17460023201391980031
474229 33 18411417345357234474
5104073 3 18271520880518128122
5283173 99 18042109991270360509
9709674 26 18053945056615407894

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
11.08
3.28
0.84
1.22
1.22
0.01
-8.33
-0.4
1.9
0.26
0.59
-0.06
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.895

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
