20111961
  -OEChem-05072407133D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.0641    0.2386    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.6023   -1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -0.7775   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -0.5979   -0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.4384   -0.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6793   -0.4980   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -1.9431   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.8505   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.7994   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.8193   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.2024    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    2.9586   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.0783    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    4.3175    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.4594   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -0.8835    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.1709   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.6171    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.1601    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -0.0020   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.3574   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.3597   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088    0.2996   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.0208   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.2846    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -1.8054   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -2.1830   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -3.6383   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -3.2106    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    1.9795   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.8961    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    2.8749    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    2.9075   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    4.4624   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    5.1165   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    4.4201    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.1028   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -1.3071    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.7816    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -0.6568   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    0.7910   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20111961

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
60
42
62
26
18
44
56
37
70
65
17
51
39
28
30
23
43
47
67
69
20
52
15
34
35
33
31
53
46
54
22
25
59
40
1
32
13
36
68
63
29
16
55
61
12
64
11
49
66
24
8
38
41
9
21
48
14
57
19
10
5
45
3
50
27
58
4
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.42
13 0.09
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.56
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.81
5 0.33
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
5 2 3 17 18 20 rings
5 4 6 7 8 9 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0132E25900000002

> <PUBCHEM_MMFF94_ENERGY>
42.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.75

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18187644764695009709
11543360 7 18341621434121531478
11578080 2 17535425401779404788
11796584 16 17843124697944966518
11833330 49 18338223938607086177
12173636 292 18123175823660044133
12403260 363 18261107500676588576
12553582 1 18410288159921859819
12714826 92 17989202646718190071
12788726 201 18335696109945543451
13009979 54 17898265261057621530
13583140 156 17702358695143069418
14251757 5 18335695036509804597
14386348 63 17060621117913198510
15475509 8 18273218599913138759
15842332 3 17969494905828444882
15906896 17 18189625934334722329
16752209 62 18341319025147562127
17349148 13 17386272260457378504
1813 80 18129390461169989999
192875 21 17023447708194386024
19862831 5 17822003241934489023
200 152 18113335340435558110
20600515 1 17986688154104636103
20671657 53 18269836591739077903
20871999 31 18343303660456474623
21524375 3 17755865216827383625
22094290 60 18413671305254425142
22620623 9 18059844031494368685
22849341 161 18269568298623621603
22907989 373 18337940204508980125
231179 274 14562527401619550822
23382010 3 16589136303091616099
23402539 116 18334296461191177726
23402655 69 17531238448520459990
23557571 272 18201140127095446224
23559900 14 18271514390390208360
23598288 3 18189053088829411369
23598291 2 17897717674365812794
25147074 1 17895749570358830426
3057174 1 17477472115712179277
3082319 5 18113612395811858370
4921388 177 17988652843453985513
495365 180 13334997414228223888
531348 171 18194697973232053358
603831 33 18259701194548620330
6049 1 17632004299939412672
621550 5 17775288312958940025
6786 2 17194638176894417089
7164475 11 18336819801769788150
7364860 26 17691113156496756797
7471813 234 18334852857562894228
7615 1 17896307039707278040
81228 2 18343577435232167665

> <PUBCHEM_SHAPE_MULTIPOLES>
389
8.31
3.24
1.48
4.93
3.89
0.34
-4.14
-3.85
-4.99
-0.19
0.89
-0.23
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.653

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$