24804687
  -OEChem-04192401163D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.6004    2.4012   -0.1716 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -0.7816    0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -2.0770   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -0.2220    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.3325    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    1.0156    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7810    0.1380    0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7469    0.9569   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    1.3707   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -0.1809    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.2555   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.0331   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.1795    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.3185    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.8213   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    1.9057   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -0.9298    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.1340   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.8978   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.0291    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -1.1425    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.4296   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.6909   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -2.2233    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.4018   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -1.5392   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24804687

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
11 0.27
12 0.66
17 0.36
2 -0.65
24 0.36
25 0.36
26 0.5
3 -0.57
4 -0.9
5 -0.99
6 0.5
7 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 12 anion
5 1 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017A7D4F00000001

> <PUBCHEM_MMFF94_ENERGY>
6.4423

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18335134276325065893
11769659 78 18271805790862045775
12032990 46 18335986462387494187
14123260 362 10015576264085745546
18342897 69 18410572860202491520
20281407 28 18341896315954268648
20281475 54 18341054132722771449
20645477 70 17831849519486718551
20711985 365 18410294700787864357
20871998 184 18272651212230053844
20871998 22 18267019642653654553
20871999 31 18187080637503687725
21061003 4 17203605982460867952
21499 59 9439134113026991025
22485316 2 18412824703113393272
23402539 116 18200585909316946085
23403322 49 18411136892572236254
23552423 10 18187644768573160585
23559900 14 18340759357097657960
58051976 100 18188210892644349516
7364860 26 18053102010354525096

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
7.05
2.08
0.7
6.92
0.48
0
-4.33
-0.35
-1.13
-0.25
0.01
0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.829

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$