644610
  -OEChem-04192404203D

 50 53  0     0  0  0  0  0  0999 V2000
   -3.3025   -1.9949   -1.2547 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -2.2034    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.1658   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    2.3443    1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.3315    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.3976   -1.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.5937   -2.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    0.1909   -2.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    1.4874   -0.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -2.6364   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.3714   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.0048   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -2.5154    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -0.3909   -1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -2.6568    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157   -0.6965   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.4161    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.4915    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.1528    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.1449    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.2774   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    2.6164    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.1430   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.8112    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.9607   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    2.8961    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -0.0298   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.9245    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    2.5167    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    0.5040    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.9260   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -3.4343   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -1.4020   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.2455   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.9004    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -0.1094   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -1.1538   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    3.4405    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    2.2204    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -2.4363    3.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.9026    3.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    1.7878   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084   -0.5653   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    1.1379    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    3.2309   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    3.1022   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -0.3565   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.3394    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    2.3357    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    0.5920    0.3655 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 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644610

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
89
113
19
20
116
54
93
44
61
72
90
46
29
77
133
24
53
94
35
43
60
82
112
134
96
25
122
30
125
121
41
40
75
58
52
17
127
92
23
135
51
109
62
130
120
22
6
128
49
45
95
98
110
68
70
7
81
13
66
57
114
97
28
111
67
131
27
11
56
15
108
118
48
117
42
31
126
64
59
84
4
83
38
129
63
88
16
79
36
115
55
99
124
132
21
80
32
50
5
91
71
78
34
12
101
100
14
73
87
47
104
9
26
85
123
69
86
33
107
74
105
37
18
103
106
76
39
119
8
102
10
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.29
10 0.44
11 0.01
12 0.24
13 -0.04
14 0.46
15 -0.15
16 0.29
17 -0.15
18 0.48
19 0.57
2 -0.28
20 -0.01
21 0.08
22 -0.04
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.01
3 -0.36
30 -0.15
35 0.15
4 -0.28
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 0.05
7 -0.34
8 -0.34
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 donor
3 6 7 11 cation
3 6 8 12 cation
5 2 13 15 17 20 rings
5 4 22 25 26 29 rings
5 6 7 8 11 12 rings
6 21 23 24 27 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009D60200000001

> <PUBCHEM_MMFF94_ENERGY>
42.8559

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17986108505308032765
10032420 55 18262222348978756609
12104220 1 18113617885756041268
12156800 1 17913738739829515259
12293681 4 18269556202999105678
12422481 6 17630910359221771179
12788726 201 18410569596386283192
14251757 17 17131275641035955004
14787075 74 18337112358025795445
19930381 70 15967345147153962983
20600515 1 18041294256315006110
22223350 30 16886693986954281403
24893992 56 18262796389661115279
3493558 16 16343163349486304777
35225 105 18334299751558145744
392239 28 18335715978464274459
469060 322 17967253083018482229
7226269 152 18334575776205475012

> <PUBCHEM_SHAPE_MULTIPOLES>
577.83
9.31
3.68
2.49
12.01
0.85
0.59
2.2
-1.18
-2.5
2.05
-0.39
-1.37
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.06

> <PUBCHEM_SHAPE_VOLUME>
323

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$