6324634
  -OEChem-04242402523D

 51 52  0     1  0  0  0  0  0999 V2000
    3.0282   -1.9243   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -2.0584    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    0.5163   -1.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.2205   -0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.5456    1.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.6976    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.2306   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    0.1276    0.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9430    0.8019    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.3613   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    0.6868    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    1.2586   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -1.1078   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.2920    0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8951   -1.3894    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    1.4216   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -2.0810   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    1.9168    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -1.4782    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617    1.1200   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    2.2430   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -3.4243   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    2.7381    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -2.8215    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    2.9011    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -3.7945    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.7938    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.3977    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8621   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    0.5429   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.4528   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.4978    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.8966    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.4905   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.3287    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.7817    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -0.7710    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    0.9135   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -1.8077   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.8016    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.7570    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811    0.0031    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.2109    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427    2.3694   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -4.1818   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577    3.2478    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -3.1110    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -2.9049   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    3.5397    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -4.8405    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    1.0634   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 48  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 51  1  0  0  0  0
  4 20  2  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 19 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6324634

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
136
66
47
83
84
24
124
90
20
87
118
114
126
5
60
91
69
103
140
123
111
81
35
61
125
72
67
25
76
132
134
115
94
21
107
54
137
62
129
95
130
3
43
99
102
37
116
12
75
133
23
98
29
93
17
120
44
2
101
14
97
11
122
105
40
9
39
92
28
70
121
50
58
100
10
51
30
82
38
32
64
74
26
86
41
16
36
22
45
49
89
131
7
79
53
138
88
4
13
135
109
57
65
139
63
113
78
108
68
52
59
110
19
18
55
85
80
73
33
128
42
77
71
27
106
48
6
56
34
31
119
112
117
46
96
15
8
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.65
10 0.29
12 -0.14
13 -0.14
14 0.33
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.36
43 0.36
44 0.15
45 0.15
46 0.15
47 0.15
48 0.5
49 0.15
5 -0.99
50 0.15
51 0.5
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 15 anion
3 3 4 20 anion
3 6 8 11 hydrophobe
3 7 9 10 hydrophobe
6 12 16 18 21 23 25 rings
6 13 17 19 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0060819A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.5103

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.011

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 17980478189525071431
10366900 7 17275096211107809472
105312 117 18336544920195761181
10906281 52 17988651735674527321
11056379 131 18268152126655886063
11135609 187 18267852909992201901
12166972 35 12463272722706340977
12616971 3 17313098649369693920
12643181 29 18340770334965702622
12788726 201 18265878320216058595
13631057 29 18265611163895064403
13726171 33 18341061782439451200
14251764 75 18337393738418357865
14790565 3 18124319298541777273
15183329 4 14405190556313517524
15484559 13 15223098327783469796
17349148 13 11599996669773964129
17844677 252 18268429208339852512
17980427 23 17386010615323639446
19319366 153 17822569391685759603
23081809 10 17676202516288462592
23559900 14 18199748055802983602
249057 3 18266460902485887382
2747138 104 18046353203899096978
4073 2 18412541020803294978
4258327 124 18041005063699308829
4409770 3 18337947991960063199
497634 4 17895750828383458031
5104073 3 18335691742085285666
6898599 12 18410294752221743389

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
15.93
4.04
1.32
22.24
2.94
0.14
-11.33
0.8
-7.19
-0.03
0.46
-0.13
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.946

> <PUBCHEM_SHAPE_VOLUME>
286.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$