74600954
  -OEChem-10101915523D

 38 40  0     0  0  0  0  0  0999 V2000
    3.9428    1.7669    1.5460 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.2776    0.9103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -3.5294   -0.3329 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.6522   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.0352   -1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    1.9128   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -0.2404    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    0.0460   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.4285    0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.2956   -0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.4922    1.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.8521    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -0.0199   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    0.9022    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -0.8706   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.9469    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    0.0498    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   -0.8259   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    0.4551   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.0010   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.9297   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -1.9941   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -2.7430    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    1.6380   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    0.9643   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    1.4206    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    1.5833    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446   -1.5585   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886    0.0727    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118   -1.4816   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.9059   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    2.1422   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    2.3529    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -3.0668    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -4.5065    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6182    2.2737    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0183    0.9208    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2058    0.7387   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 19  2  3  0  0  0
 11 23  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74600954

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.51
11 -0.88
12 0.04
13 0.23
14 -0.15
15 -0.15
16 0.43
17 -0.15
18 -0.15
19 0.54
2 -0.2
20 0.14
21 0.71
22 -0.11
23 0.46
24 0.34
25 0.66
26 0.28
27 0.15
28 0.15
29 0.15
3 -0.08
30 0.15
31 0.15
34 0.4
35 0.4
4 -0.22
5 -0.57
6 -0.43
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 donor
1 7 acceptor
1 8 acceptor
3 9 11 23 cation
5 1 8 12 13 16 rings
5 3 9 20 22 23 rings
6 12 13 14 15 17 18 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
047251FA00000001

> <PUBCHEM_MMFF94_ENERGY>
49.8416

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18118690056489103205
10674148 151 18259702303435926408
10835480 77 18130782417443263112
11036077 3 18410573964341317895
11045977 3 18201437008731361040
11135609 99 13840854157706247609
11273773 46 18271534079095774118
11524674 6 18202279208304379983
11796584 16 18411135853744012866
12166972 35 12823290204667367162
12616971 3 16660360407576213014
12643181 29 18410853253480719082
12788726 201 17774156786982738448
13402501 40 18272652333601425476
13533116 47 17775282708538269230
13540713 5 17606695865992860173
13914758 101 15698008400619253689
14617045 38 18335138666245859258
15183329 4 18059575754477145200
15361156 5 18272087253508262620
15537594 2 17458336447190913042
15849732 13 18113057125481567365
15927050 60 18411975850057246311
16994733 274 16343708677980169443
19141452 34 18335980947797302676
20567600 254 18410568454088350309
21033648 29 18058717122159097602
21781055 127 18197523769291489869
22224240 67 18410290299269156253
23559900 14 18343014532544777752
23622692 88 17821728342821604309
249057 3 18335139804375626964
335352 9 18412262843612517916
3383291 50 18263923396847062003
4015057 19 17773296014948485592
4073 2 18339077198690582480
4325135 7 13334741219492418096
4408954 64 16374981198193789339
5104073 3 18265319781209439816
5385378 56 18337677387139221699
5758199 1 18341334397378749217
59755656 215 18339925922482174471
59755656 520 18410847764132395135
6371380 46 18342453751222332186
7226269 152 18273215288008491985

> <PUBCHEM_SHAPE_MULTIPOLES>
503.21
19.04
3.03
1.12
1.81
3.41
0.05
-8.29
0.44
4.02
0.72
-0.75
0.02
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.689

> <PUBCHEM_SHAPE_VOLUME>
288.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$