70147430
  -OEChem-05042410273D

 31 33  0     0  0  0  0  0  0999 V2000
    1.7865   -1.6900    0.1767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.0091    0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.8018   -0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -0.6944   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.3987   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.5697    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.7200   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    0.3129    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.0263    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -1.9886   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -0.8145    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.8013   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -1.2679   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.2753   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    0.2731    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    1.5648   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    0.9007   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    2.2893   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.3270    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.8115   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -1.8203    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    2.8144   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.5394   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -3.2830   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.1055    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    2.3984   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.4167   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.3256    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528    2.8223    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085    2.8815   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610    2.2436   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
M  END
> <PUBCHEM_COMPOUND_CID>
70147430

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
10
7
3
5
8
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.05
5 0.33
6 0.04
7 0.23
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 3 5 6 7 rings
6 4 8 9 10 13 14 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
042E5D6600000001

> <PUBCHEM_MMFF94_ENERGY>
51.0255

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410573998468895729
10366900 7 16559032679344523490
11089746 13 18272362070794858708
12107183 9 18192424174042107106
12236239 1 18334293175583576258
12500047 106 18343299301223178091
12788726 201 17631453371720934921
13073987 5 18335136548473762546
13103583 49 11819570160681913493
13167823 11 18338796827188644362
13675066 3 18040723579520278578
13785724 45 17545316384897190450
15196674 1 18410856594268754674
17834072 32 18411420596668485605
17959699 21 18410575110538676736
18186145 218 18113611322644969414
200 152 18130784611438028991
20157964 124 18339359648545741397
20281389 69 18334294266753474993
20645477 56 18335421253529298917
20715895 44 18339078164731845185
21236236 1 18341612651219710527
21267235 1 18339089296938884330
212847 35 18412825781092519784
21304253 335 18261398844612400812
21421861 104 17822842066807483954
21709351 56 18410289254948272276
23402539 116 18201714059406473357
23402655 69 18411417336745980142
23559900 14 18130793322191036990
268830 7 17968083270616856284
2838139 119 18335694997760549549
293599 30 18410856534323737913
300161 21 18342452656005742872
335352 9 18411137992347640982
34797466 226 17345483759074522012
34934 24 18408600348989825379
3545911 37 18412830187533461675
4214541 1 18411419543958237002
474 4 17895758525186339548
5104073 3 18334855052043055154
542803 24 17530685428794924044
543358 83 18410013221953802458
559249 180 18412542107055870406
59755656 215 18341619153435894918
633830 44 17967813894536904642
77779 3 18339081596389212930
8272917 22 18410294666760526254
9709674 26 18341058518343998814

> <PUBCHEM_SHAPE_MULTIPOLES>
363.43
12.48
2.28
0.65
3.05
0.07
0
-7.53
-0.21
1.56
-0.22
0.07
0.01
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.228

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$