2886682
  -OEChem-05092413373D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.5097    1.6317   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.5644   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    0.8949   -0.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7210   -0.4096    1.1458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4194    1.0723    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.1958   -0.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4110   -1.0672    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010    0.2613   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -0.6568    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.4142   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.3753   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.4680   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    0.9192   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.1258    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -1.2616    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -2.8684   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.0354    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    2.5123    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    1.8138   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.6961    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    1.7179    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.4275    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -0.7734   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.1121    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.0433    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -0.2916   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    1.0274   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.3560    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.7060   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.5290   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    1.8090   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.0996    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -3.0211   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -3.6019   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -3.0904    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    0.1812    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    3.0141   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    3.0913    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.5171    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2886682

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
11 0.12
12 -0.14
13 -0.15
14 -0.14
15 -0.15
16 0.14
17 -0.15
18 0.14
2 -0.55
30 0.37
31 0.15
32 0.15
36 0.15
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002C0C1A00000002

> <PUBCHEM_MMFF94_ENERGY>
60.8193

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334020475530824466
10608611 8 18335135350019494852
1100329 8 14228441222409920571
11132069 177 18040714809207642069
11405975 8 18262516962217844273
11471102 20 18411697677972591910
11615757 297 17989208139801994304
12107183 9 17551804620539738315
12236239 1 17489586757605670431
13167823 11 18202280299389492839
13224815 77 18411419501019107095
13296908 3 17968099698603012903
13533116 47 18272650134789458699
13631057 29 17771333460097740055
13675066 3 17967818257986053569
14252887 29 18187090541703261090
14289901 80 18272647926769878899
14386348 63 18040156201698343539
14528608 73 18342175608976927244
15196674 1 18409448085265727017
15219456 202 18334294262194328342
15375358 24 18187080659041684555
15788980 27 14923944539626891770
15961568 22 16950567739747239156
17834072 33 18271803557764064023
18186145 218 17822014168399537035
19050596 39 18341334409419424392
200 152 18273207608865007255
20279233 1 18040718052161242539
204376 136 18339923839380772734
20645477 56 17968095262398058437
20645477 70 18411695448542115950
21065198 57 18335984177238136699
21065199 12 18334862709901074025
21065201 7 16805601438938430923
21267235 1 18411990143443870726
221490 88 18337114441333139310
22854114 111 18413388731098441564
22854114 59 18410854377917839424
23402539 116 11314026889507782930
23557571 272 17168137897537886525
23559900 14 18040435460587922118
239999 70 18343871000489328870
26918003 58 18186516596696845992
312423 11 17988375766618614592
33824 294 18408884031970278682
3545911 37 18335704969951345863
4214541 1 18337671923518827733
449060 50 18409731793725762373
474 4 18338795732040432304
5104073 3 18335422344097720865
5283173 99 17968925385002945933
542803 24 17060342928760074729
633830 44 17988373593249105573
7364860 26 18341332198091704054
77779 3 18411702075607698281
8272917 22 18200599094375823942
9709674 26 18337394837846050599

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
10.47
2.13
0.88
1.98
0.37
0.06
-1.24
0.7
-2.76
0.05
0.86
-0.04
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.959

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$