10180
  -OEChem-04252409023D

 48 50  0     0  0  0  0  0  0999 V2000
   -3.7308    1.3834    0.1334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -1.6051    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.5506   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.0125   -0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.8883   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    0.3646   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    0.9730   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.6453    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -1.7559   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.4039    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    1.6591   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    2.9913   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7850    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    2.2988   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -1.2578    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.3093   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.3822    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -2.7618   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    0.8156    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    4.1397   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.6460    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.9136    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -3.1586    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.2916    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.4000    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.5588   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.8574   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.0527    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.9659   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.5151   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.2286    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    1.3448    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519    0.0115    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.6093   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    4.3383   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -3.2856   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -2.2940   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -3.5320   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    0.0330    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    1.0964   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    1.6895    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    4.0363   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    4.2149    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    5.0988   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.3511    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -0.2581    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -4.2325    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -2.6844   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10180

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
10 0.27
11 0.1
12 -0.14
13 0.4
14 -0.15
15 0.09
16 -0.15
17 0.1
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
29 0.4
3 -0.81
34 0.15
35 0.15
4 -0.87
45 0.15
46 0.15
47 0.15
48 0.15
5 0.27
6 0.37
7 0.1
8 0.09
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 1 8 11 13 15 17 rings
6 15 17 21 22 23 24 rings
6 7 8 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000027C400000001

> <PUBCHEM_MMFF94_ENERGY>
81.1581

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196072384484118810
10411042 1 18337673134979167075
10595046 47 18334016086754677940
10693767 8 17911504700529493271
1100329 8 18410579475001344745
11056379 131 18337676291284368004
11265709 11 18336546122269522017
11578080 2 13469035531349439075
12107183 9 18341063999301939507
12516196 113 18338516442980496754
13140716 1 18340211885995615241
138480 1 15527704680085648765
14347332 77 18335980861940687298
14790565 3 17547010732753144025
14866123 147 18339648824446520537
15042514 8 18410859828479485325
15230672 131 17615697233099757518
15250474 111 18043805395351113722
15352361 1 18410293648404617831
15927050 60 17979634529535850711
16087824 20 18336826378731684773
17844677 252 18339648846000374064
21236236 1 18341048527875034593
21267235 1 18335707199984202859
21478907 32 18409731785405009005
22122407 14 15913325775592817945
23402539 116 18411696586829443727
23557571 272 18270967838927735436
23559900 14 18339916117014133713
255183 313 18196108646577163313
283562 15 18334853900833563843
3004659 81 18040718108423144070
335352 9 18409445917372749359
3421961 26 18196090164614813737
3882209 13 17046792783958118398
4409770 3 18261949627741364237
5104073 3 18272081644612815994
59755656 215 18337107843915421239
59755656 520 17911243814713207249
77188 2 18266179611929097821
7970288 3 18338797943669690535
9709674 26 18126567821653618342

> <PUBCHEM_SHAPE_MULTIPOLES>
481.93
14.32
4.39
0.74
22.42
2.16
-0.02
-10.53
1.08
-4.16
-0.68
0.6
-0.09
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.114

> <PUBCHEM_SHAPE_VOLUME>
272.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$