11382
  -OEChem-10171907023D

 34 35  0     0  0  0  0  0  0999 V2000
    7.1976   -0.2418    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924    0.2379   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.5684    0.0635 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.5722   -0.0650 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1169    0.5159   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -0.5136    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    0.7802   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.7798    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.1548    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.1584   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    0.4841    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -0.2970    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.2930   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.4825   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    0.2297    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -0.0438    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    0.0384   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -0.2290   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    0.0069    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -0.0098    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -2.6844    0.1064 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4067    2.6883   -0.1058 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4465    1.8386   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.8386    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    0.6558    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.3210    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.3144   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -0.6519   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.2076    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.1265    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -0.1347   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017   -0.2049   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -0.2265    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067    0.2246   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  3  0  0  0  0
  4 10  1  0  0  0  0
  4 22  3  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  3  0  0  0
  7 23  1  0  0  0  0
  8 10  2  3  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  4   3   1   4   1  21  -1  22  -1
M  END
> <PUBCHEM_COMPOUND_CID>
11382

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.37
22 -0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.24
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 0.24
5 0.03
6 0.03
7 -0.18
8 -0.18
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 5 11 13 15 17 19 rings
6 6 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00002C7600000001

> <PUBCHEM_MMFF94_ENERGY>
58.7371

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18115325413679787945
11089746 13 17703790327701100217
11315181 36 16559032718579354275
11524674 6 18261397775862363571
11646440 116 18272099326639791057
11963148 33 18260263083493237139
12107183 9 15334658174666997747
12166972 35 17168148965653115356
12236239 1 17632858638165590815
12516196 113 18343301483504355937
12788726 201 18187639155425692041
12916748 109 18409450280827653488
13140716 1 18193557989288332648
13533116 47 17968085392431187938
13862211 1 18410008857649727726
14251764 46 17894630361947757015
14294032 229 18044944463195637061
14341114 176 15647053771955363527
14840074 17 18342455945824188967
17349148 13 18040158417706205140
17844677 252 15502375616703941406
19141452 34 17561079254153749606
19489759 90 16415482657926197971
21033648 29 11311772805246704939
21236236 1 18340770343212947121
21641784 216 18041574545823467940
22956985 138 17680979696506161090
23035841 295 14562527392433530449
23402539 116 18341890822427333591
23559900 14 18041841843281730720
23569914 152 16976167338021068789
23569943 247 17843982342136128414
26918003 58 17821449071220930809
29717793 49 17967817133358717630
300161 21 17989484105037349039
314173 85 18343306976351049457
34797466 226 15502382214444088270
3545911 37 18410293618935971715
4072396 5 18261384551245985034
4073 2 17417527033702242758
4325135 7 16917349242692392884
465052 167 17458065971720619994
542803 24 17022619784285784623
5486654 2 18408325496784321147
59755656 215 18411140199855452846
59755656 520 18059849588670593927

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
16.8
1.59
1.16
0.1
0.01
0
-0.01
0.01
-0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.666

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$