24980759
  -OEChem-04252403283D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9638   -2.8727   -1.8087 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -2.3738   -1.2794 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.8277   -0.0891 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.4434    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.9461    1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   -0.8106   -0.0598 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4340   -2.1479    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.8219    0.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -1.1529    0.5055 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.5623    0.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9857   -1.9193    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.2402   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -0.7658    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.5365    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.6857   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    2.0446    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.2902   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    3.2598   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    1.8772   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    2.9916   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    1.1072   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.4678   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.0025    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    0.7185   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.7518    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -0.3913    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -1.4357    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -2.1543   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -2.8154    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -0.3369   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    0.0246   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.6363    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434   -1.0102    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.3562    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.4631   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    4.0610   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    3.5523   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    2.3268   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -0.3161    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    1.0287   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -1.6103    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  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 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24980759

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
61
52
7
8
107
10
68
66
12
55
2
96
18
4
56
38
99
106
40
37
27
80
95
77
85
15
69
94
103
97
57
17
105
78
28
74
20
90
83
46
98
54
3
43
33
45
36
86
11
51
72
42
102
59
16
104
108
29
47
67
76
9
93
100
13
79
63
48
49
41
34
14
32
6
82
81
44
53
21
24
30
88
35
5
19
84
89
70
73
58
71
50
91
101
75
26
65
64
92
25
87
62
60
39
23
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
12 0.3
14 0.3
15 1.02
16 0.71
17 0.05
18 -0.15
19 0.09
2 -0.34
20 -0.15
21 0.05
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.13
3 -0.34
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
41 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.66
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
5 4 17 18 19 20 rings
6 21 22 23 24 25 26 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
017D2D1700000001

> <PUBCHEM_MMFF94_ENERGY>
58.3812

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17968104126609339986
114674 6 18408609157946981954
11828532 37 17241333615724908027
12363563 72 18113907017757250456
12553582 1 18263945262076503392
12596602 18 16415189122385888579
13140716 1 18269545208388840434
13150687 139 17899160449187816516
13402501 40 18334856112752309546
13533116 47 18201725076535748769
13583140 156 17203032016059225201
13911882 115 18200308802416764822
14251740 57 18131079211993221135
14681488 357 18201171956992731390
14863182 85 18263933296461433292
14866123 147 17832983845924295281
15352361 1 18261108556425997889
15422964 175 18336544928184620812
15635459 17 18407764728679281843
15927050 60 17691128562439569932
17818456 19 17843986757868339353
19301679 30 18189628292988906809
1979834 28 18343865541010648682
19930381 70 18336828581100075339
20403669 9 18260547814333478755
20645477 70 18335700571921113752
21033650 10 16154264992898556845
21197605 99 18123754420216715795
21285901 2 17967808366898430757
21315764 371 16772643633656872638
21344244 181 17916324852294140948
22224240 67 18058159704229587608
23428019 142 14888801584014166071
23559900 14 18334569105916257100
23572383 38 18262226747198717071
25222932 49 17896028996088132146
3004659 81 17603300449595837984
3117164 225 18055934099579839481
338550 245 18122626325681298663
3421961 26 18409729573259585249
463206 1 18198057182870406311
465052 167 18261108603892034992
49967989 163 16184414460921723230
5104073 3 18411418419263050825
5309563 4 18410011026713830709
6823239 73 18198627618988754286
9709674 26 18050279276517112764

> <PUBCHEM_SHAPE_MULTIPOLES>
479.81
11.32
4.12
1.22
13.32
0.23
-0.11
6.77
3.4
-2.83
-1.1
-0.69
0.37
1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.07

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$