43600053
  -OEChem-05082415173D

 34 36  0     0  0  0  0  0  0999 V2000
    0.6152   -0.3448   -2.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.3792    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.1515    0.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.2382    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.0028    2.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    0.5336   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.5566   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.1982    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.8352   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    1.8892   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.3690   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.1849    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -2.1979    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.0453    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    2.8776   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    2.5264    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.0697    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.0293   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    0.2593    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.2187   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.3337   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -2.6608   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    2.1971   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -1.3621    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    0.9186    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.2836    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    3.9244   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    3.2975    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.0498   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    0.3506    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    0.2769   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    0.4813   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.0839    3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.1389    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43600053

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
15
11
19
18
12
14
16
3
17
4
20
13
1
7
8
10
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 0.62
12 -0.15
13 0.62
14 0.12
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.37
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.9
6 0.03
7 -0.01
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
029948B500000002

> <PUBCHEM_MMFF94_ENERGY>
79.5941

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341603803465729354
10366900 7 18201710765082148015
10411042 1 18050573147176212495
11265709 11 18193559098197607347
11545043 162 18273218616708255874
11595378 159 17968095283192347564
11725454 13 17774714260536073031
12107183 9 17901096418042650378
12236239 1 17603588542700134503
12390115 104 18128832837076794825
12403259 415 17632859728480720056
12596602 18 17458635513826653945
12616971 3 17095523998477985604
12633257 1 18408322172506157200
12788726 201 18043262437963922995
13140716 1 18266750267190264177
13583140 156 17989481935752102734
13675066 3 17988925595932262942
14178342 30 18334298664557516574
14341114 328 17967535666634733896
14420673 8 18047188545364294418
15042514 8 18336275634462999131
15806764 133 17703237312070532872
17844677 252 18340212981211911720
18186145 218 16200423663753239428
18219364 16 16988840613790286818
18915476 22 16916237558921708855
19862831 5 13470396747602302540
200 152 16153697756704430110
20511986 3 17458334239156314093
20645477 70 14634857657392810538
21033648 144 15123212382646929168
21033648 29 17489576871002464160
21065201 7 18413674612796273326
21650355 55 18337672048373663591
21792961 116 17703804600636911308
22224240 67 18270692961680623081
23402539 116 18342451578454501999
23493267 7 18342738477325755530
23557571 272 18200889430059600125
23559900 14 18270132205901420326
474 4 16952267644963962404
573450 72 18260261962801041010
602551 16 18410856590184855522
6049 1 17846499278990995480
633830 44 14117254900526987454
7097593 13 18042393647815754418
7808743 9 18409733941463020676
90316 7 17968373459792716805

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
10.5
2.52
1.4
9.5
0.58
-0.23
-2.63
-1.73
-5.18
-0.17
1.84
0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.222

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$