10200272
  -OEChem-09042101553D

 48 50  0     0  0  0  0  0  0999 V2000
   -0.5435   -0.5219    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.8712    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.6214   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.2146   -0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    2.4715    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    3.3177    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -0.4618   -1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -1.0561    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118    1.0272    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.2619    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.5454    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.8345    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    2.1636    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.1265    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -1.3566   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.2322    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -1.1562   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.1358   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.0275   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.1727    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -0.3699   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -0.6684    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -0.5700    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.3633   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -3.3151    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -2.6240   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.7080   -2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -2.4541    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    0.2876   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.2474   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.1011    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -0.8003    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    3.1524    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    4.2004   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.7445   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    2.6167   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -2.7803    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -3.4414    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -4.3040    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -2.9278   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -1.8162   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -3.4811   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    0.4754   -3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019    1.0114   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    1.5256   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -2.8506   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -2.6018    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.9909    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  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
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10200272

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
9
2
8
4
5
10
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.09
13 0.47
14 0.03
15 0.08
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.36
5 -0.53
6 -0.57
7 -0.36
8 -0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
009BA4D000000001

> <PUBCHEM_MMFF94_ENERGY>
134.3741

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.874

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18340199817332464675
10693767 8 17697010885614286687
1100329 8 18411418402262464337
11796584 16 18055914287001106370
12236239 1 17895479124900405032
12553582 1 18409453617452850811
12616971 3 17604154731486210260
12788726 201 18409739451583756162
13140716 1 18412542137479331649
13540713 5 18340497776272773465
13726171 33 18124908808731205972
13782708 43 17632853123095812854
14251757 5 18336277806967228238
14790565 3 17979928103156970249
14866123 147 18412546501445510243
14910302 57 18055362344747632942
16752209 62 18335411374988720675
17492 89 18194677288347925507
1813 80 18272372005280918324
18222031 100 18130229358018373598
19319366 153 17603301544533054394
20511986 3 17895186689188539860
20775438 99 17190065737674242335
21033648 29 17060044926522525146
21267235 1 18409449194037371611
23366157 5 18042966673615362860
23402539 116 18340197501500774612
23557571 272 18200873977226490752
23559900 14 18268136721098403017
3004659 81 18113333094785152810
3178227 256 18265068955335981953
335352 9 18411695483740409933
338550 245 18190182278676349954
350125 39 18407763634401923241
5104073 3 18273216425863485705
559249 180 18335978654026745418
6823239 73 18272647970126019976
7970288 3 18340198682617813911
86090 222 16558212465620177094
9709674 26 18195242441650705041

> <PUBCHEM_SHAPE_MULTIPOLES>
529.27
12.57
3.64
1.38
6.69
0.84
-0.49
-8.07
-3.4
-3.02
0.18
1.76
-0.31
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1151.141

> <PUBCHEM_SHAPE_VOLUME>
289.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$