51254802
  -OEChem-04262404593D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.3535    3.6667   -0.9562 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -0.4686   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -1.2240    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.3899    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.0385   -0.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.2795    0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.7217   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.2241    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.0747    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.3485   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    2.2866    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.9986   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -0.4159    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.7451   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957   -2.4711   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -1.6955    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.7983   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.1383    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.0767   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    4.6829   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.2035    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -2.4186   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -1.4821    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    2.2869    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.5005   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1890   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    2.6963    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    1.9163   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -2.6077   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    0.1790    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -3.4614   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2569   -2.0900    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -2.8108   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    4.9676    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    4.1415   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    5.5931   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    0.4713    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -3.4140   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812   -1.7495    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9295    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    2.5036    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    3.2329    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51254802

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.46
10 0.32
11 0.41
12 -0.15
13 -0.15
14 0.66
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.23
20 0.23
21 -0.15
22 -0.15
23 -0.15
24 0.28
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 0.05
6 -0.57
7 -0.15
8 0.01
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 6 8 cation
5 5 6 7 8 9 rings
6 17 18 19 21 22 23 rings
6 7 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030E161200000001

> <PUBCHEM_MMFF94_ENERGY>
65.1321

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124021344324093874
10366900 7 18260558822561810570
11045515 52 18186800288172477149
11578080 2 17895746418080195869
11595378 159 18263066761155465914
12166972 35 17458067092158503774
12403259 226 18340485573995729288
12403814 3 17917703591765561303
12422481 6 18201165377540326177
12633257 1 18059304162098759377
13140716 1 18342742875335706865
13583140 156 18198894825809768942
14341114 176 18272937098565646554
14787075 74 18115029739340613148
14849402 71 18270395135705426736
15927050 60 17331409077909203004
17349148 13 17385448708488543258
17492 89 18340767040420032638
17980427 23 17846787313032022757
1813 80 18187929529606015261
18222031 100 17167864179246127934
200 152 16732703843992764927
20600515 1 18200330831319954349
20645477 70 13551194355844322922
21065199 12 18271241617344488286
21792934 111 18413110546630961707
23366157 5 17901960956468477917
23402539 116 18412260632158216271
23559900 14 18271524187110669406
2838139 119 12893411434613034987
3187 122 18334847307969788388
392239 28 18412549824953762019
4409770 3 18044371622417193005
508706 21 18123178009888276564
5104073 3 18272377485743818635
90316 7 18337966579982402045
960060 61 12179841706389085826

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
11.47
4.15
1.12
2.32
5.7
-0.02
-8.87
3.78
-0.4
-1.03
0.08
0.17
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.95

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$