11762918
  -OEChem-08092309083D

 62 67  0     1  0  0  0  0  0999 V2000
   -4.5153   -1.4871    1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    2.9326   -1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    2.6512   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -2.6250    0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -1.4444   -1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -1.7625   -1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -1.7667   -0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -0.0167    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    1.0586    0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.7313   -0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.2402   -1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.5818    0.9357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3456   -0.3496    1.5680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9892    0.7196    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.0858    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.3639   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    0.3395    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    1.0645   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    2.1564   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -0.6195    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -0.3674    0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6575    2.1370   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    1.7126   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374    0.0690    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103   -1.5162   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    1.2393   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.6800    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.0202   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.9162    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858   -3.8061   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.8940   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    0.9012    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -0.8908   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.0077    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -2.6744   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -3.0377    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    0.8365    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.3865    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    1.5624    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.3989    3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1803    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.9446    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    2.7403   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733    1.2094   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170    0.9378    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0613    0.3441    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821   -0.7298    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.2511   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.4656    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682   -3.6458   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -4.0899   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650   -4.6144    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    1.5866    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -2.8573   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.3046   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -3.6268   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0811   -3.6204   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.5779   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -2.9232    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    0.7110    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    1.8837    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552    0.5667   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  2  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 34  1  0  0  0  0
  8 37  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11762918

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 -0.87
11 0.03
12 0.08
13 -0.19
14 -0.2
15 0.4
16 0.07
17 -0.03
18 0.11
19 -0.14
2 -0.57
20 0.49
21 0.49
22 0.54
23 0.71
25 0.66
26 -0.24
27 -0.15
28 -0.15
3 -0.57
30 0.28
31 0.08
32 -0.15
33 0.08
34 0.08
35 0.28
36 0.28
37 0.28
38 0.1
39 0.1
4 -0.43
40 0.1
43 0.15
44 0.4
48 0.27
49 0.15
5 -0.57
53 0.15
6 -0.36
7 -0.36
8 -0.36
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 10 17 18 20 21 rings
5 11 26 27 28 29 rings
6 12 16 17 18 19 22 rings
6 28 29 31 32 33 34 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00B37CE600000001

> <PUBCHEM_MMFF94_ENERGY>
147.1194

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14333412250744324097
10577160 183 15719654486341650664
11135926 11 17967527966127702739
12120059 9 18191282941592367850
12166972 35 18412549833412165336
12236239 1 15697991908820841812
13782708 43 18412262835027623873
13811026 1 18408036316847135196
14068700 675 18040997358269776645
14294032 229 16661758857497601637
14931854 50 16732700528214404080
15183329 4 15791737373757904370
15352257 5 18202284714563216367
15461852 350 18333449850808533212
15510800 12 18334868246256895659
18603816 31 17489295452752164895
19377110 9 15770058302692455528
19958102 18 17022899055949800827
20105231 36 17676773193489930587
2026 5 18409166576025250298
21130935 74 18343302586746286594
21267235 1 17603874429610851129
21623969 137 18202002097578372606
21781051 124 16660946455557986337
21792961 116 16370720444949509769
22122407 14 12251906975549156199
23559900 14 17459476730880770533
23569943 247 18264488377897937090
23576562 1 13262975077993858755
3004659 81 17095250207324608308
3383291 50 17894916243281495395
3504750 166 18412265035079826257
4058900 60 13768195070203636713
4066623 53 16081090398579224596
44880568 143 18261111825324151668
504579 68 15936415528814199922
5718773 13 18410291427938226335
5758199 1 11240005559539954329
58902169 19 14129063642440471682
6004065 56 18342457084444345736
6698420 124 17839750266605438681
86090 222 18271261425929232846
9689198 14 8358262557363511283

> <PUBCHEM_SHAPE_MULTIPOLES>
699.55
24.5
3.04
1.74
13.35
2.11
-0.11
15.65
-2.63
-2.07
1.47
-0.42
-0.1
2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1566.931

> <PUBCHEM_SHAPE_VOLUME>
377

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
