9576769
  -OEChem-04192423473D

 43 44  0     1  0  0  0  0  0999 V2000
    5.2649   -0.3833    0.7787 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    4.2093    1.2643 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.0939    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.4790    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.0532   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.4240    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    0.2572   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -1.7990    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -1.5664    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -4.6591    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -4.2182   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.5945   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.2369   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.2530    0.4575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    2.9350   -0.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    5.2717   -0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.2694   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -0.7361   -0.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0153   -1.5258   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.4349   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    1.6073   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.1002   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    0.5877   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    2.0084    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.5098    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    4.1283    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -2.4144    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -3.8367    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -1.2957   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.5337   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.9662   -3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.0019   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    2.1961   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    2.2018   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.5282    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.1379    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    0.3679    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    1.9896    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -2.3547    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -2.1121    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    6.1741    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    5.2679   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -5.5955    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 43  1  0  0  0  0
 11 28  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 15 26  2  0  0  0  0
 16 26  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576769

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
28
27
10
11
20
25
21
33
4
17
9
7
15
32
3
12
24
31
22
30
16
6
5
29
26
2
23
19
34
18
14
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.67
10 -0.65
11 -0.57
12 -0.25
13 -0.65
14 -0.51
15 -0.57
16 -0.88
17 0.22
18 0.28
19 0.58
2 -0.08
22 0.63
23 0.54
24 0.14
25 -0.11
26 0.46
27 0.34
28 0.66
3 -0.22
36 0.37
37 0.5
38 0.15
4 -0.57
41 0.4
42 0.4
43 0.5
5 -0.57
6 -0.68
7 -0.65
8 -0.65
9 -0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 13 donor
1 14 acceptor
1 16 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 10 11 28 anion
3 15 16 26 cation
3 17 20 21 hydrophobe
4 1 6 7 8 anion
4 12 17 18 19 rings
5 2 15 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0092214100000001

> <PUBCHEM_MMFF94_ENERGY>
47.9987

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18412829054179229681
10940486 97 18046652030659695894
11014199 57 18409453621695265268
11049842 53 17833298348909024662
11552529 35 18334848403423345098
11578080 2 17683229628393051317
12173636 292 18194686952140106869
12553582 1 18195544790332673655
12633257 1 16879656794286525128
12788726 201 18191607417243718799
12930653 34 18341892948552637790
13004483 165 18339367482608832979
13009979 54 18260554467153638734
13140716 1 18340207504775356869
14178342 30 18336548218277054414
14787075 74 17615706453897832269
14844126 61 18407762538863282803
15842332 3 17968681365913283980
15950262 2 14977454356964309003
17980427 26 17331952825475554221
19315092 285 16954463322186724968
20600515 1 18129123237321937833
21796203 349 17614317723510113139
22956985 138 17543902864246868755
23557571 272 18131356275874773576
3117164 225 17977373937924468194
392239 28 18265898132123916752
469060 322 18268167489785052825
6371380 46 17619912756016067510
653340 110 18411700967585991482
7097593 13 17972325018477310399
7288768 16 17486787272611822873
79837 15 18266744588800841907

> <PUBCHEM_SHAPE_MULTIPOLES>
506.2
11.03
6.24
1.52
15.14
0.38
0.48
2.92
-5.35
-13.66
-1.59
1.49
-0.28
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.115

> <PUBCHEM_SHAPE_VOLUME>
296.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$