17191
  -OEChem-10101914333D

 38 40  0     0  0  0  0  0  0999 V2000
    0.6348    2.2883    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.9195   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    2.6941   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    0.7917    0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -3.6313   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -0.0737    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.1736    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.2708    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4935    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.3937   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -2.4705   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    1.3000    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.9801   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.5649    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -2.6623    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    2.7904    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941    0.5908   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    0.5812    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    2.9823    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    1.8848   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.9066    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -4.9509   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.7793    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -3.6437    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.7390    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    3.6642    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -0.2465   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.0776   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.0292    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -3.5219   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    3.9887    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    2.0370   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037    1.7429    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    2.4584    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -5.6794   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -5.1725    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -5.1195   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    3.5318   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.09
11 0.1
12 0.4
13 0.4
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.37
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.37
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
38 0.4
4 -0.87
5 -0.87
6 0.09
7 0.09
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 11 14 15 rings
6 6 7 9 10 12 13 rings
6 9 10 16 17 19 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000432700000001

> <PUBCHEM_MMFF94_ENERGY>
88.7233

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18055049199347324368
10411042 1 17402048298069719610
10493431 412 18411984671634605601
10967382 1 17979071587771658059
1100329 8 17833270101120315915
11135609 187 18337375081682506013
12107183 9 18263348245507776552
12173636 292 18411132550170428756
12390115 104 18270698535614496272
12788726 201 17973716180324052250
13140716 1 18337108943237112450
13583140 156 16734089164345723984
138480 1 17618503181818685722
14508225 48 17478319198620613582
14790565 3 18411707581856869113
15042514 8 18121501516495877362
15196674 1 18339078164800118185
15442244 35 17260184390010277187
16087824 20 18194964274395931127
16945 1 18267019646874775187
19591789 44 18411419484050461850
20101258 96 17543924850226759114
20510252 161 18343024431747679617
21267235 1 17980486655289798071
221490 88 17833278519424865347
22182313 1 18267326316171985078
2255824 54 18123187901028790154
2334 1 18411416202484626531
23366157 5 17900546674617966939
23557571 272 18056210291709378204
23559900 14 17906727012313475586
2748010 2 18338526252432768559
3091708 16 9265590534725041570
335352 9 17834956369351495607
350125 39 18265615382148619088
394222 165 18187359888051050706
474 4 18266737987129977512
5104073 3 18191592943583928585
5939293 188 17473820628584159763
633830 44 18128817447628438909
7364860 26 17979916008159065290
7808743 9 18265894838575668496
84936 182 18128810842026831448
9709674 26 17905611004412862163
9981440 41 18409162195115436355

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
7.46
5.07
0.63
1.6
5.07
0.01
-8.49
0.13
2.12
0.33
0.12
-0.09
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.122

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$