10236037
  -OEChem-04242422093D

 31 30  0     1  0  0  0  0  0999 V2000
   -3.2676    1.9097   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.4615    1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.8730   -1.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.9172    0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1648   -0.1384   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -0.9937   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6482    0.0336    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -1.8573    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.9490   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.1309   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.8092   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.7475    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -1.5325   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.4604    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.5769   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -1.6364    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6474    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.5680    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.3074    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.6386    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -2.3630    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.6228   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.3477   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.7664   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.5097   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.3106   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -2.4102   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    2.4454    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    2.4570   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.1880   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.4917    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10236037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
92
59
64
20
53
12
43
36
68
74
58
44
89
94
90
72
11
24
78
9
61
34
37
50
26
100
99
32
4
49
22
25
62
41
75
79
51
39
54
42
6
70
67
98
38
87
19
56
28
18
101
84
2
35
33
106
60
29
52
23
3
80
7
5
63
57
21
40
71
77
102
15
48
66
55
30
76
16
69
95
47
10
91
17
45
86
97
31
88
8
81
14
83
96
13
65
103
73
93
104
27
105
82
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.06
12 0.66
2 -0.57
26 0.36
27 0.36
3 -0.99
31 0.5
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 1 2 12 anion
4 4 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
009C308500000001

> <PUBCHEM_MMFF94_ENERGY>
7.0181

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14779551158019224551
12346645 44 18333729152183535016
12932764 1 15841540886419377919
14123255 52 18408603677842914644
14123260 362 18264775531174359604
15775835 57 18411419513946564268
170605 34 18408888425478911010
17357990 137 18200026240317293866
177051 138 8142086459572093060
18186145 218 18260829319717760860
18380122 1 16008741390530336998
19107657 9 17846223211220114857
201361 129 18260828151096363730
20645477 56 17845376712031677752
20653085 51 18270693064068409774
20671657 53 11312059842041896752
21524375 3 18261668294197393350
23500284 214 18042973258348340752
23526113 38 14548729625733808994
23557571 272 16770961488535748938
88987 49 17630864140735988926
9882013 296 16009322018611145344

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.33
1.98
1.26
2.57
0.07
0.02
-5.03
-0.28
0.41
-0.08
-0.5
0.56
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.47

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$