6197
  -OEChem-04192416443D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.4952    0.9739   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    2.1301   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -2.1770    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.0439    1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.0645    1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.0171    0.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1221   -1.9339   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8220   -1.3102   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    0.5948   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298    0.3979    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2627   -0.9050   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.9540    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.4036   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.1751   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.5437    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    1.4051    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.8370   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.4459   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -1.1103    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.1816    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -0.2291    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.1233   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -2.0736   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -2.7576   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.5021    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.2044    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -1.3477    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -0.6786   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.7401    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.2909   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    0.4329   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -3.3108    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.8003    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -3.0229    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    2.3270    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.6758   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    0.9968    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.4636   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.7854   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.2091   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.8998   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.1842   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.2385    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6197

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
18
20
25
4
2
16
5
9
15
22
7
21
12
14
24
6
10
19
13
3
1
23
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.06
12 0.45
17 0.06
18 0.06
19 0.57
2 -0.57
20 0.57
3 -0.57
4 -0.57
42 0.4
43 0.37
5 -0.49
6 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 5 14 17 18 19 20 rings
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000183500000008

> <PUBCHEM_MMFF94_ENERGY>
41.3914

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272658951818980982
11045977 3 18344146985885593320
11132069 177 18410014347113882269
11370993 144 18342175544420386401
11405975 8 18342179959630923155
11543360 7 8286201651652473670
11615757 297 16200158736953145947
12346177 29 18333443240521490735
12507560 40 18201441414650369053
12553582 1 16660361480658686182
12596599 1 17458623470801419243
12633257 1 18200887174943404257
12670546 56 18412820300650738495
12707595 3 15068620504692802836
128620 24 10879989159794635791
12892183 10 18268147741462329335
13004483 165 17414694751936903623
13224815 77 18187928421161327566
13533116 47 18411133641129265699
13583140 156 18059570338417857128
13675066 3 18410858784696755415
14178342 30 18188208809548534555
14251758 9 17749384820163172109
14289901 80 18198905996713438410
14341114 176 18341055142361956528
14420673 8 18192999205833912306
14866123 147 16256186181946126830
15295992 7 17917425415044295601
15375358 24 17846503621319028287
16752209 62 16370991975958565572
17492 89 18116160041579079947
17804303 29 18410583859371007207
1813 80 16950285104611737084
19050596 39 18411419518188439751
20281475 54 18113341941721125670
20681677 76 18201711898806080961
20775530 9 17026255723664426050
21065198 57 18342457049414349840
21065199 12 18342174509385963698
22169311 14 18342455924396655828
22646028 1 18040437689391079711
22646028 28 17967813877088062006
23402539 116 18341610379039515069
23503953 91 18187644729913102189
23559900 14 18341061760785214652
2838139 119 13684358322451050659
3286 77 18411697677951570902
351380 180 17988922232630173465
42 15 18409449159223854894
49207404 50 18131071592657459768
5104073 3 18343308084658029043
5374978 207 18272372009433311355
5924683 9 18201713003240573255
633830 44 16588311596023848573
9709674 26 18342184349214723895
9981440 41 17106234585609888461

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
10.26
2.31
1.28
0.41
0.53
-0.03
0.86
-2.6
-0.66
-0.62
0.83
-0.17
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.213

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$