5319820
  -OEChem-03242300243D

 36 40  0     1  0  0  0  0  0999 V2000
    2.7907    2.4217    0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -2.7506    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.0214    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    3.2638    0.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.9225   -0.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6046    0.8767   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    1.5049    0.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2455   -0.4956   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.2902   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.7552   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.0923    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    3.6513   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -0.8724   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -1.3941    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.3411   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.9854    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.2686    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -2.1522   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -3.1382    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -1.5523   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -2.4891   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.9848   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    1.5294    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.9303   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    3.0268    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    3.9387   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    3.6002   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    4.6926   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.6380    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.4507    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -2.9197   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    3.2682    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -3.6750    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -3.8150   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -1.8162   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -3.4874   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.14
11 -0.14
12 0.27
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.56
2 -0.36
20 -0.15
21 -0.15
26 0.36
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.4
35 0.15
36 0.15
4 -0.9
5 0.41
6 -0.14
7 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 2 3 14 16 19 rings
6 11 13 17 18 20 21 rings
6 4 5 6 9 10 12 rings
6 5 6 7 8 11 13 rings
6 6 8 9 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00512C8C00000002

> <PUBCHEM_MMFF94_ENERGY>
59.3481

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18123725610425213298
10411042 1 18338237183896298034
10608611 8 18341045203828550466
10616163 171 18411140264126513638
10693767 8 17479986741928071405
10967382 1 18050567644567933250
1100329 8 18195810665281114640
11578080 2 17097460246780703246
11680986 33 18411415154828766573
116883 192 18411417306364827871
12173636 292 17904762180813746820
12403259 226 18341609308806784834
12553582 1 18337962314657838311
13140716 1 18411417340698030280
13583140 156 14117508788486176711
138480 1 15600045952096243605
14178342 30 18197214969558223361
14223421 5 18411978091844480088
14790565 3 17763757489838068968
15042514 8 18264212417838140155
16945 1 18410854317846332556
19591789 44 17618507579901840795
20028762 73 18129657484093407295
20510252 161 18125439705037157705
20645477 70 17542774761365227119
20739085 24 18122092989606491683
20775438 99 17622391330350486535
20905425 154 18340495563941960484
21501502 16 18410860992130441618
23184049 29 18409445882095366162
2334 1 18195243545130278292
23557571 272 18127980715723205750
23558518 356 18260830397296045008
23559900 14 18340760439334542336
238 59 16383641608244499357
2748010 2 18268420403361282004
3084891 72 17547565977349996234
3091708 16 9206742456334895769
335352 9 18339079268115836895
350125 39 18338525114588311993
352729 6 17834397821697178890
54173680 148 18337954493442926682
6443956 14 18192147312034156887
7364860 26 17978231891421034483
81228 2 18333734606675956601
8809292 202 18195810669865848798
9709674 26 18198622129857104334

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
5.65
4.42
0.68
3.59
0.36
-0.01
-1.45
-0.09
-2.79
0.07
0.08
0.04
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.575

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$