3634
  -OEChem-04262416373D

 49 51  0     0  0  0  0  0  0999 V2000
   -3.6888    0.9843    0.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.8154   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    4.2405   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.4126   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.0832   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.8553   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.3489   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.8191   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.4091   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.3660    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -1.5594   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.3728    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.7246    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -1.0437   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    2.1705    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.5954    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.1245    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -0.7841    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -2.3890   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.8956    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    3.8162    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -2.9928    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -1.3883    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -3.5778    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072   -2.7749    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.5334    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -1.3949   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.0072   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.8990    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0735   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -1.2244   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -2.1975    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2804    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.1963    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    2.5441    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    4.1754    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -3.0023   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.7656   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -3.0848   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.1142    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.3634    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    1.6596    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    3.5401    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    4.6798    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -3.6487    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -0.7841    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -4.6580    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -3.2244    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    4.9676   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 49  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3634

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
10 0.1
11 0.27
12 0.27
13 -0.14
14 0.4
15 -0.15
16 0.09
17 -0.15
18 0.1
2 -0.57
21 0.42
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
30 0.4
35 0.15
36 0.15
4 -0.81
45 0.15
46 0.15
47 0.15
48 0.15
49 0.4
5 -0.87
6 0.27
7 0.37
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 5 donor
6 1 9 10 14 16 18 rings
6 16 18 22 23 24 25 rings
6 8 9 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00000E3200000001

> <PUBCHEM_MMFF94_ENERGY>
83.6528

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269256990836039986
10411042 1 18338237201597893459
1100329 8 18411142433470724257
11056379 131 18337394842013832676
12107183 9 18269289001180025627
12293681 160 17697863783808128473
12516196 113 18339642360104313738
12788726 201 18262533588136168326
13009979 54 18041575727234099861
13140716 1 18341055224298884913
138480 1 15815937268155904997
14790565 3 17619350909774269585
14866123 147 18340212891080700993
15042514 8 18411142433106265921
15131766 46 15480674676240100104
15230672 131 17759812447003426446
15250474 111 18116145576815055482
15927050 60 18051975814738049607
16087824 20 18337108961836143085
17492 89 18411420601464762334
17844677 252 18411143511575476480
19958102 18 18118960287346408910
21236236 1 18342455898400349505
21267235 1 18337399326012976483
21478907 32 18410014381341777657
22122407 14 15769776848889973761
2297311 6 18412554210378887518
23557571 272 18271814471534322180
23559900 14 18339915017328426137
255183 313 18196108668120428697
3004659 81 18113902714827851822
3103668 31 18261105245977098973
335352 9 18410292549879407991
3421961 26 18124597741007085881
3882209 13 16903523128998398406
4073 2 18340487760640498114
4409770 3 18262512599185218797
5104073 3 18272646806516735690
59755656 215 18338235959935821775
77188 2 18193840568720997837
7970288 3 18267022936852119455

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
14.12
4.8
0.85
25.7
2.6
-0.05
-9.79
1.61
-6.56
-0.62
0.88
-0.01
2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.743

> <PUBCHEM_SHAPE_VOLUME>
280.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$