647
  -OEChem-04252407083D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.3319    1.4984    0.0641 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8905   -1.3896    0.0344 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.3030    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.0946   -0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    2.5218   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.9301    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -2.2476   -1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -1.2505    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.9374    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.8953   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.3070    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.7873   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2149    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.6835   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -0.0342   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.6563   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.7274    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.8790    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -0.5106   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    0.7988    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.3803    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -1.7364   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -2.0398   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    3.4820   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606   -3.2180   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -2.0136    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.51
10 0.42
11 -0.28
12 -0.29
13 0.14
14 0.14
17 0.15
2 1.51
24 0.5
25 0.5
26 0.5
3 -0.55
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 13 14 hydrophobe
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000028700000003

> <PUBCHEM_MMFF94_ENERGY>
-36.4671

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335987578878725794
12500047 106 18194390109707341236
14577589 140 17896885348448230612
20201158 50 18336824298954345190
20711985 344 18188470441966157069
20871998 184 18341900670739812021
21501502 16 18410299150727462720
23402539 116 18339915012859489407
23500284 5 18338242664426736771
257057 1 17983567800018323895
3086196 2 18271800250607519496
81228 2 18408324410178506105

> <PUBCHEM_SHAPE_MULTIPOLES>
254.73
6.51
2.62
1.03
6.47
0.02
-0.01
2.05
-1.06
-2.26
0.35
-0.57
-0.08
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.857

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$