2746605
  -OEChem-09192608263D

 36 37  0     0  0  0  0  0  0999 V2000
   -7.0186   -1.5991   -0.1155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164   -2.0637   -1.5015 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -2.4692    0.6202 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296    1.1755   -0.5499 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328   -0.3228    1.0050 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798   -0.9338   -1.0763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    2.6019   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.3996    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.4509    0.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    0.5311    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -1.7682    0.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    1.2839    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -0.1900   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.0114   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.3549    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245    0.8812    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -0.1341   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.3513    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    2.1536    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.4945   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611   -1.5504   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.9695   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.8643   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.5235    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -1.3106    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.0539   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880   -0.8375   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    3.3530    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983    0.7443    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    2.9874    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    1.9174   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.7298   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -2.2048    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.4918    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -2.5290    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.9836    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 24  2  3  0  0  0
 11 24  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746605

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
10
6
9
4
7
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 -0.51
11 -0.85
12 0.09
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.4
19 -0.15
2 -0.34
20 0.54
21 1.16
22 -0.15
23 -0.15
24 0.41
25 0.16
26 1.16
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.4
36 0.4
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.37
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 donor
1 7 acceptor
1 8 donor
1 9 acceptor
3 10 11 24 cation
6 12 13 14 15 16 19 rings
6 9 17 18 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0029E8ED00000001

> <PUBCHEM_MMFF94_ENERGY>
61.6309

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18410577279396641929
10411042 1 18268147755650140431
10595046 47 18408604734198913912
11315181 36 18412265034900517313
11488393 25 17273151097808893646
11524674 6 16343983624474909927
12091667 2 17385445397559238285
12166972 35 18335142007699442628
12236239 1 18410856538639849740
13288520 33 18412262853241435325
13533116 47 16950838108159463872
13631057 29 18413386553940380323
14251732 16 18413107273349215808
14251764 18 18113336415079260824
14461889 52 18341043095442993370
14933364 13 18272653433129176160
15183329 4 17821725044007295618
15250474 111 18262223435853506475
1577012 14 18260265214191361560
17780758 139 17917998265920610321
18681886 176 18410570712777073888
19489759 90 11169919377108249213
21054139 6 18261109681617914578
21130935 74 18341328886877887834
21236236 1 18411138035233854291
21267235 1 18410014377663852523
21315759 40 18040998411058223608
21623969 137 16917074338915386438
23081809 10 18114180805085087266
23522609 53 18191897589593280532
23559900 14 18340195406554429081
24771293 8 18187650219778580108
335352 9 18411131426081214597
397830 11 17059476573711306890
4015057 19 17604440703262745937
4073 2 18259993660146467602
4325135 7 18408041805931189285
445580 167 18335421318054373364
5104073 3 18342732992726593009
5372103 7 12821640865177312635
5969126 39 16877936118570645765
59755656 520 17167580505383338202
67856867 119 18334299798508160101
7062679 117 18409167710359819931
7226269 152 10953450830524411351
7495541 125 17988920093583590136
9996256 80 18409728439704327340
999808 66 17822584893304457803

> <PUBCHEM_SHAPE_MULTIPOLES>
465.63
21.85
2.33
0.79
16.54
0.06
0.08
4.12
1.55
-4.17
0.03
0.09
0.18
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.909

> <PUBCHEM_SHAPE_VOLUME>
254.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$