4031872
  -OEChem-04262414473D

 41 44  0     0  0  0  0  0  0999 V2000
    1.9562    5.2807   -0.3827 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    0.7344    2.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.9010   -0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.2757    1.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.2001   -0.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.6552    1.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.8428   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.0074   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.5061    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.0366    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -1.4822   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.0244   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.0037    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    2.9469   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    3.2793   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    4.2188   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    4.3851   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.3152   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -3.3206    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -2.2371   -1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -4.0631   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -3.5219   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -1.1004   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -2.3335   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -1.8607    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -2.7284    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.0149    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.4463   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.6941    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    2.8298    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    3.4588   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.6725    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    5.3758   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -3.7477    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -1.8294   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -5.0624   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -4.1007   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.7834   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -2.9859   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -2.1218    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -3.6852    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4031872

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.12
11 0.18
12 0.51
13 0.63
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 0.17
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 -0.15
27 0.4
3 -0.87
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
5 -0.63
6 -0.62
7 0.09
8 0.1
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 10 11 19 20 21 22 rings
6 4 5 9 10 11 13 rings
6 6 18 23 24 25 26 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_CONFORMER_ID>
003D858000000002

> <PUBCHEM_MMFF94_ENERGY>
86.6938

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16900180067628722933
11069576 57 18055899134129575191
11421498 54 17699871784271628105
11488393 25 18191321565863762074
11621639 254 17616025033720142462
12107183 9 18198082321867579561
12156800 1 15085311967502605985
12553582 1 18264490577221131611
12788726 201 17901685768648564106
12990986 174 18194118512701977590
13692114 37 17047107278114762629
138480 1 18410293631419882175
14251757 5 17833561097632878967
14844126 61 17758955926553261034
14863182 85 17975140051934292189
15463212 79 17250905637158547578
17134984 74 17116327012180311583
20028762 73 17982451804284817558
20587220 17 17620241841221811019
20645477 70 18047457109747531589
20775530 9 18343303630740532279
21133410 32 16083659969811924818
21133410 38 17333120983825202379
21133410 62 16463297424900910807
21344244 181 17692557897216296180
22849339 104 17548430201921302854
3117164 225 9294421847789428214
3383291 50 18194686106501716744
38695281 34 17761488492927292685
5265222 85 16681762061824321398
563151 74 16627954470799793297
613672 6 18265593438865908927
6669772 16 17905612460359725428
6673363 416 18340216181801603750

> <PUBCHEM_SHAPE_MULTIPOLES>
502
7.89
6.91
1.55
4.77
7.63
-0.52
-12.98
0.64
-0.81
1.61
-0.74
-0.82
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.924

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$