5362456
  -OEChem-04252405493D

 41 45  0     1  0  0  0  0  0999 V2000
    1.9496    1.0584    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.8422    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -0.6732    0.5378 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3849    0.7571    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5081    1.1056   -0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2427   -0.2255   -0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7173    1.8031    0.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0257    0.2241    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -0.2936    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.8985   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.7294   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.2866   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.9389    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    3.1282   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.2967   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.1072    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -1.7782    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.2024   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.9979    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.0621   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    1.7688    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.0079   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.4202    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.0426    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -0.1082    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    2.2193   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.2889   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    2.2553   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.6276    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.0467   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -2.2933   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.8640    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -1.0991    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    3.7235   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    3.7662   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -2.7244    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -1.5579   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.9265    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -3.0133   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -2.7844   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.5668    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362456

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
12 0.14
13 0.27
15 -0.14
16 0.08
17 0.27
18 -0.15
19 0.08
2 -0.53
20 -0.15
3 -0.81
39 0.15
4 0.14
40 0.15
41 0.45
6 0.27
7 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 cation
5 1 4 7 9 16 rings
6 3 4 5 6 8 13 rings
6 4 5 6 9 12 15 rings
6 4 5 7 10 11 14 rings
6 9 15 16 18 19 20 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>
3

> <PUBCHEM_CONFORMER_ID>
0051D31800000001

> <PUBCHEM_MMFF94_ENERGY>
68.334

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16895697938743571421
10863032 1 18056195765512602949
10948715 1 17324074841357072156
11578080 2 17128697376489845497
12035758 1 18265615377711656217
12138202 97 17756705234972720772
12403814 3 18411689989865087482
12423570 1 17978197746415480025
12592029 89 17830184858306947373
13024252 1 17023758779358073649
13140716 1 18198617740363156434
13172582 1 18202560696218577094
13299463 15 17554588622498874244
13681431 1 18043837435337039141
141345 1 17041526110032212709
14142880 1 17915458294490346328
14181834 199 18197507426713321695
144361 1 17982412105822998549
14817 1 14214148039384605956
15881359 60 18127946724550093690
16945 1 17988352758478868351
17357779 13 18269822164754014143
19868273 325 18336270033060370828
21029758 27 18410857685327546118
22182313 1 18268406036970223804
22802520 49 18337939091727438349
2334 1 18058731269576051182
23419403 2 18129074815159354393
23493267 7 17973999545112291738
23557571 272 18263370179241099038
23559900 14 17619898471487850690
25 1 16539893167102542220
2748010 2 18198884973170433852
576247 118 18044403610699986915
6442390 28 17471582023232358837
81228 2 17973465212067151217

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
4.3
2.96
1.56
0.27
1.78
0.19
-3.12
0.87
0.46
-1.21
-0.47
0.09
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.43

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$