56193568
  -OEChem-04242411043D

 49 52  0     0  0  0  0  0  0999 V2000
    0.1364    3.5907    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    4.1273   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.9424   -0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -1.0462    1.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -2.6811   -1.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -1.4025   -0.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -3.6048   -0.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -2.9030   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -3.2986    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -3.9692   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.2121    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    1.2552    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.0433    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -3.0591   -1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.9061    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    2.8577    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    1.5685   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.1876    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    3.1642   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.5362   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    4.3926   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -1.5921   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.5216   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -0.8043    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.8026   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    0.2372    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.8442    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    1.5615    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -3.9943    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -3.0864    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -4.2706   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -4.8875   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    0.5768    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    0.0086    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -2.1180   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -3.5706   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    1.6837    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    1.0597   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.4680    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -2.1896    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.0202    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    2.7803   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    4.1982   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    5.4504   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -1.8258    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    1.0594   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.0175    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    2.8757    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    2.3725    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56193568

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
11 0.44
12 -0.14
13 0.57
14 0.26
15 -0.15
16 0.08
17 -0.15
18 0.3
19 0.08
2 -0.36
20 -0.15
21 0.56
22 0.46
23 0.05
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
37 0.15
38 0.15
4 -0.66
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.58
6 -0.71
7 -0.42
8 -0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 8 22 cation
5 1 2 16 19 21 rings
5 5 6 7 8 22 rings
6 12 15 16 17 19 20 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0359722000000001

> <PUBCHEM_MMFF94_ENERGY>
61.1724

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18267318701917247206
10708813 3 17475522053966111757
10721379 63 15804918052812003757
1100329 8 17765435735318090375
11370993 70 18121491358792389396
11513181 2 17125097764483152484
12100795 323 18411419471233975812
12156800 1 14257985963579709599
13122387 1 16896808956361652660
13402501 40 18410573959545522241
1361 2 18340476778098197949
13773456 30 18049424960246039244
14081887 123 18336550417321136132
14114207 22 14246643465783478594
14117953 113 18411987970332642821
14466204 15 17617654354774656394
14725015 67 17829899728666320803
15351339 4 16177348578373050144
16120349 306 17044591591463793001
17974551 9 16882460445626186994
17977149 70 18053417454902346076
19930381 70 17835523726442632657
20764821 26 18267309728886468438
21796203 349 17757874316845268104
22113638 7 18339926046872747623
238 59 17764295155402583471
35225 105 17824798101649733178
445580 44 18122035840729141512
469060 322 18268421502662101611
474144 1 17826531146776493924
5282940 2 17184756229849686564
9543594 6 17693377054943755896
9709674 26 18122059797951716564

> <PUBCHEM_SHAPE_MULTIPOLES>
533.71
7.58
6.42
1.55
8.75
1.43
0.39
-0.66
2.32
-2.59
-2.64
-1.16
-0.11
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.453

> <PUBCHEM_SHAPE_VOLUME>
293

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$