24979394
  -OEChem-04232416473D

 61 64  0     0  0  0  0  0  0999 V2000
    4.7420   -1.6856    1.2078 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.5876   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.2047    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    4.8900   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    2.5627   -1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    2.7182    1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -0.9255    2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.1416   -0.8174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -0.5658    0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.8842    2.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.1295   -1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -0.3340   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    0.4169   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565   -1.5476    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -0.0369   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -1.1083    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.3493   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -0.4705    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.3195   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.4255    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.2161   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    3.2321   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.7586   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    1.8950   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.7333    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.7188    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -0.2586    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    4.5134   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092   -2.9042   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -3.4692   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -3.4039    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -4.5337   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -4.4683    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -5.0333   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    6.0850    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -0.6401   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6370    0.3399    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    0.0973   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    1.5002   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294   -2.4573    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807   -1.7045    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.1698   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    2.9355   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    3.4004   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.0842    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.5029   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -0.1915   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.9283    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    4.3942    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    5.3070   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.1280    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.4534   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.8770   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -3.0995   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -2.9845    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -4.9751   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -4.8585    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -5.8626   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    6.9138   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    5.9452    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    6.3279    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 51  1  0  0  0  0
 11 21  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 29  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979394

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
103
34
87
98
56
83
102
18
14
60
45
16
24
104
63
69
70
107
92
106
35
86
72
15
108
4
11
8
94
99
37
25
27
51
21
13
41
105
96
33
78
3
17
39
59
91
12
5
97
44
76
26
28
55
38
84
100
95
65
77
31
68
79
9
81
101
113
109
89
80
74
42
110
30
73
62
54
88
58
32
57
48
6
23
29
22
67
46
111
47
43
19
90
66
36
61
49
20
82
75
7
53
112
52
40
93
85
64
50
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.08
10 -0.49
11 -0.9
13 0.18
14 0.18
15 -0.18
16 -0.14
17 -0.15
18 -0.05
19 0.12
2 -0.43
20 0.81
21 0.21
22 0.3
23 0.44
24 0.57
25 0.34
26 0.62
27 0.69
28 0.28
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
4 -0.56
42 0.15
5 -0.57
51 0.37
52 0.4
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.57
7 -0.57
8 -0.47
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 cation
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 15 16 17 18 rings
5 12 13 14 15 16 rings
6 29 30 31 32 33 34 rings
6 9 10 19 21 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
8

> <PUBCHEM_CONFORMER_ID>
017D27C200000001

> <PUBCHEM_MMFF94_ENERGY>
119.0484

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.078

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17908431246852602144
10319688 45 18410572911657813396
10462674 125 16048386709554694878
10462674 296 17909539907346950438
10483366 6 18265308696167699031
10622 236 17767396147587311591
10815517 723 18411141359354301658
10816530 145 18202006499598890816
11056379 131 18338797815057327636
11069576 57 17045120461036506079
11315621 246 18341620330352015998
12522641 33 17976248051209002477
12788726 201 18261941986229530178
12988421 55 17840880572636738721
13761468 95 18337386046069140431
14068700 675 17986948751293430143
14117953 113 18411979178988587127
14279260 333 17822003195560930858
14400156 162 16557370166545777302
14674994 50 17987498455672816567
14705955 166 16916241987312338851
14784336 7 18120949562176257676
14844126 61 18334858281827202289
14856354 85 18131636699001027150
14950920 106 17988927807534797072
15021287 119 17676207975186822670
15183329 4 18186515536716533314
15264996 163 18187641423394848359
15799311 1 18270976682614154926
19246450 95 18267888120255323833
19311894 1 18191303982321699122
20775530 9 18121770892613233115
21796203 349 17900577680334718851
4017518 198 18202003192616562503
4573279 73 18116720814938286620
463206 1 18117000081478815107
50677037 204 18194678396575711850
6700243 42 18057353689434324516
9896288 288 18193001421767342864

> <PUBCHEM_SHAPE_MULTIPOLES>
668.99
15.23
7.32
1.7
43.92
3.62
0.23
-8.21
1.58
-11.07
-2.09
-1.95
-0.18
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1425.983

> <PUBCHEM_SHAPE_VOLUME>
372.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$