46916263
  -OEChem-04252408593D

 41 43  0     1  0  0  0  0  0999 V2000
    1.9939    1.8792   -0.4807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    2.9893    0.9618 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    1.0942   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -2.6030    1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -2.4838    0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.1283   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    0.4553   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.0763    0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -1.0076    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -0.2834   -0.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4415   -0.1949   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.1406   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    1.8637   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.6153    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   -0.9175   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.4150   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.9444    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    1.4499    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -0.1324   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -0.1542   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -1.0044   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424    0.6747    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -1.0257   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6370    0.6535    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178   -0.1967   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -1.1249    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -2.0033   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.3149   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.0029   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    2.8429   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -0.8479    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302   -0.3878   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -1.9701   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.4736   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.5050    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    1.8374    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.6549   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    1.3230    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -1.6873   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    1.2918    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4038   -0.2146   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46916263

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
11 -0.18
12 -0.14
13 0.46
14 -0.09
16 0.1
17 0.81
18 0.5
19 0.54
2 -0.38
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.56
34 0.37
35 0.5
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
5 -0.57
6 -0.57
7 -0.49
8 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 4 5 17 anion
5 1 11 12 14 16 rings
6 20 21 22 23 24 25 rings
6 3 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_CONFORMER_ID>
02CBE2A700000001

> <PUBCHEM_MMFF94_ENERGY>
81.0694

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18343586248441566749
10411042 1 17973720274050708522
11315181 36 17704075114651471001
11524674 6 15482951670722262085
11578080 2 12613908070959802238
11719270 70 18334570235719294994
12166972 35 18259706705113597868
12236239 1 18273216408535786277
12516196 113 18201999945578626825
12596602 18 17417809582568015865
12788726 201 18059016077769066081
12838862 33 18337935861901404248
13533116 47 17968372356323459162
13836976 161 18187369848106596302
14394314 77 18342181029716889129
14464042 87 18272092686124816753
15131766 46 15504651753115759396
15183329 4 18335696140300510117
15439362 3 18051409870745108457
15537594 2 18342453747143921943
15927050 60 17481701275113347080
16993438 75 17897454015225404011
17492 89 18123750850871740538
18608769 82 18116157839278917075
18681886 176 18201712976985102458
19319366 153 18261385659047523058
20028762 73 18272370858815197278
20511986 3 18272359885242035021
21033648 29 12324537496966045692
21267235 1 18412269419307544604
21315763 178 18412825781356016869
21521721 280 18335987566373866120
21623969 137 18187377540693918435
22224240 67 18335135427808785192
23035841 295 18201721751766623421
23522609 53 18127722446028333025
23559900 14 18263077885384707617
255183 451 18125162624472302950
29717793 49 18273220802640706300
3004659 81 18335136496670215728
335352 9 18334582344075815950
34797466 226 16988849406263977612
350125 39 18410293580128428112
351380 3 18130784573326259183
4073 2 17968664925126855219
4098825 35 17822566097905103789
4325135 7 18411418401586620311
4340502 62 16805321097875551258
5486654 2 18411705417324460636
59755656 215 18410862036250963774
59755656 520 17749104525860122683
999808 66 18188500185416685163

> <PUBCHEM_SHAPE_MULTIPOLES>
488.75
18.92
2.41
0.91
12.23
0.42
-0.03
-3.45
2.72
-1.45
-0.57
0.4
-0.06
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.683

> <PUBCHEM_SHAPE_VOLUME>
275.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$