58988104
  -OEChem-04262409143D

 45 47  0     0  0  0  0  0  0999 V2000
    4.3433   -0.6226   -1.2010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.9668   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -2.3516    1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.5071   -1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -0.2815   -2.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.1647   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    0.8222   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.4913    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.0595   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -1.2847   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.2002   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -0.9625   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -1.5909    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    2.2398   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -2.3423    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.1356    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.6144    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.8275    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.6645    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.6919   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -1.3357   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905   -0.0761   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    2.2470    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    3.3303   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.5954    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    3.6788   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.3114    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.2933   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.5535   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    2.2261    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    2.9857   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -2.7899    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321   -2.3947    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -2.8139    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -3.3256    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.6675   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.9343   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251    0.3056   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.6852    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    3.6198   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    2.3071    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    4.2344   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    1.7090   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.8739    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    3.5809    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 20  2  0  0  0  0
 12 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58988104

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
7
29
35
22
11
6
57
41
40
2
49
30
66
14
37
17
53
46
65
3
43
28
58
33
16
32
39
51
24
27
61
26
18
52
34
63
36
9
19
62
5
47
54
25
42
4
21
45
8
10
59
23
20
31
60
12
13
56
50
64
38
55
44
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.45
10 -0.01
11 0.08
12 -0.15
13 0.54
14 0.42
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.42
44 0.42
45 0.15
5 -0.65
6 -0.55
7 -0.98
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 17 23 24 25 26 27 rings
6 8 10 12 15 16 19 rings
6 9 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0384164800000001

> <PUBCHEM_MMFF94_ENERGY>
70.7053

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11112241 14 17128719503897831544
11524674 6 17340673494757009720
12156800 1 15507674030548225724
12166972 35 17967814925450238990
12422481 6 17838008845743195936
12553582 1 18339645525384097049
12788726 201 18266459793634836075
13009979 54 17829878846419932834
133893 2 18340499970773754169
13402501 40 18338791351063170072
13617811 41 17749381607844503749
14790565 3 17620194231014364153
14931854 50 18336555962498553364
14932702 115 17826261719367346652
17093844 170 18193833979972413336
17357779 13 18202001019040654992
17492 54 18261676978083403653
19311894 1 17479189566149615158
20028762 73 16684283877747746007
20642791 105 17539385657878137985
20642791 239 18260841405091405165
20642791 35 18411694396781211977
20715895 44 16961806625199091453
20775438 99 17767656701868026775
2132832 1 17825936036625191122
23352939 185 18273500074161914187
23559900 14 18335695105065802805
238918 7 17691679412915607152
3298306 158 17979353384618020229
4093350 32 17417812885165835297
5265222 85 17473545132345304924
532947 4 18195523920521631705
6823239 73 18337380638989573433
7164475 11 18122907525906988394

> <PUBCHEM_SHAPE_MULTIPOLES>
526.06
9.89
4.46
1.6
4.2
3.88
-0.02
-5.59
5.15
-2.27
-1.82
-1.34
0
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1126.834

> <PUBCHEM_SHAPE_VOLUME>
290.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$