68944665
  -OEChem-04262417003D

 46 48  0     1  0  0  0  0  0999 V2000
    5.4472    0.4449   -1.1144 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.3186   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -3.0194    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -2.7019    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.0040   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    2.7038   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -0.0983   -0.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    0.9653   -2.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.1255    1.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.4715    1.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.8142    0.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411   -2.3184   -0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4376   -2.6524   -0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0111   -1.4437   -0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4744   -1.1431   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.1903    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.8494   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.3855   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    1.3845   -0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4050    0.4837    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    0.1524    1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    1.3241    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    2.2665    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    3.0176    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.5639    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -2.5391   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.6082   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.5380   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -2.0063   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.9309    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.2862   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -3.9693    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.9995    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597    1.4439   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.5339    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347    0.8532    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -0.5453   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    0.0823    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    3.2707   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399    0.5957    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    1.8944    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    1.7046    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    2.9967   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    3.6890    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    2.3237    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    3.6206    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68944665

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.22
10 -0.7
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.05
18 0.04
19 0.46
2 -0.56
20 0.25
21 0.44
22 0.23
3 -0.68
31 0.15
32 0.4
33 0.4
35 0.4
38 0.06
39 0.4
4 -0.68
5 -0.29
6 -0.68
7 0.05
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 9 donor
3 7 8 18 cation
3 9 10 21 cation
5 2 11 12 13 14 rings
5 7 8 16 17 18 rings
7 9 10 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
041C031900000001

> <PUBCHEM_MMFF94_ENERGY>
42.7323

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.099

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749393715235926188
10074138 170 17751360801240539146
10319926 262 16878218659147260960
10692045 39 18262785286875133050
11112241 14 18272368702256122696
12403259 118 17386008385834770740
12403259 415 18334303041708978854
12596602 18 17917436410629844017
12633257 1 16081095887272952060
12925494 130 17899973837882784005
13631057 29 18129654348519998215
13911852 28 11747202564309748152
13955234 65 18267306435259339642
17349148 13 12540993866726411069
17870717 6 12031792465439892013
17913733 40 18335706013971589210
19784866 34 18341608218354271838
21033648 29 18260266335104401804
21307412 95 9943530729799474672
21401589 2 18340202007512260034
22079108 93 18412552019486611022
22122407 14 18056771931402830265
22224240 67 18335145306281155747
23559900 14 16952545580439370351
2838139 119 18273490170410648876
2916195 48 18413387648634983204
3014063 24 12396297092966282600
4371632 12 15336567236886405362
474 4 18131627902749749216
5104073 3 17605565344833199041
543368 44 17561080332328125705
6913067 236 17385723591059460183
9709674 26 17317333805009600363

> <PUBCHEM_SHAPE_MULTIPOLES>
448.49
14.59
3.05
1.72
14.01
0.66
-0.18
-15.32
-3.51
3.26
-1.22
-0.45
-0.48
2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.254

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$