51625947
  -OEChem-04262416483D

 68 72  0     1  0  0  0  0  0999 V2000
   -5.6622    2.0987   -2.5489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -4.2702    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -4.3863   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.2840   -0.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -0.0936    0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    2.1638    1.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    0.4059    2.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    2.4949    2.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.4159    3.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -0.0057   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -0.4785   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    1.2326   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6488   -0.2853   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.8187   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.8017    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.9117   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    1.1030    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.6109   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.1946    0.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8280   -1.0348    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    0.8901    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.1045    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -1.0929   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    3.1004    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.2319    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -2.2203   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -3.2898   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.8325   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    2.6227   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.7943    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -4.1309    2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    2.3751   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041    2.5467   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -4.3655   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753    2.3371   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -0.7675    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -1.5227   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    0.1429   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    2.0857   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    1.5368    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -1.2102   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -0.0228   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.6691   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4200    0.4280    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.0891    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.7416    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.7385   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.2540   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    1.9274    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.4550    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -1.5512   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    0.1032   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    0.8932   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -2.0202    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -0.2760   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    4.1079    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    3.0905   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -2.1966   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    2.6500   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    2.9639    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -4.0614    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -3.2992    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -5.0448    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.2110   -3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    2.5186    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -4.3206   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -5.3134   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -3.5672   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  2  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51625947

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 0.27
15 0.27
16 0.27
17 0.27
18 0.27
19 0.59
2 -0.36
20 -0.14
21 0.01
22 -0.15
23 -0.15
24 0.4
25 0.08
26 -0.15
27 0.08
28 -0.14
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 -0.15
33 -0.15
34 0.28
35 0.19
4 -0.81
5 -0.81
54 0.15
55 0.15
58 0.15
59 0.15
6 0.31
60 0.15
64 0.15
65 0.15
7 -0.34
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
3 6 7 21 cation
5 10 11 12 13 14 rings
5 6 7 8 9 21 rings
6 20 22 23 25 26 27 rings
6 28 29 30 32 33 35 rings
6 4 5 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0313BFDB00000002

> <PUBCHEM_MMFF94_ENERGY>
95.4472

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 17915194420811958390
10674148 151 16773224094624781585
11991303 11 18261118443440849782
12160290 23 18123787276468226863
12788726 201 18261661683768614467
133893 2 17326344220730005705
13540713 4 17987506178134985496
13692115 27 18056190512905627003
13911987 19 18261670351107745405
14674994 50 18130232643984768623
14856354 85 15648208234191530084
15463212 79 18187358783933172860
16114785 44 18259993673384862147
16993438 75 18272370888505363814
17492 54 18263632983816463813
19301676 85 17622462549678576110
19958102 18 18269276759984655228
20587220 17 17195762986481097209
21033648 29 14636296806033891497
21033650 10 18262229023252309214
21049683 271 17622727939415894182
21756936 100 16660648440667875844
244849 19 17272825827250378121
255183 451 17692807503625847975
4015057 19 17631457757420197702
4258327 124 18114479919604006580
437795 70 18056455439916139847
4409770 3 18272375273825013511
44802255 64 17896054182256013502
484985 159 17775298174204260282
5080951 261 18411708703280586242
563151 74 9477260748509722692
59755656 520 18340771429369837012
6086070 43 18411415108544553576
6677587 24 16885501699415762733

> <PUBCHEM_SHAPE_MULTIPOLES>
671.39
13.56
5.65
2.82
34.45
6.09
-1.73
-5.42
11.01
-11.48
-0.17
-2.45
-0.25
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.431

> <PUBCHEM_SHAPE_VOLUME>
375.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$