6375417
  -OEChem-05231321463D

 39 40  0     1  0  0  0  0  0999 V2000
    5.2057    1.7524    1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -1.6904    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.6759    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -3.1766    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    0.3283    0.8928 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.7278   -3.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.1979    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -0.6587    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.2878    1.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8256   -0.2141   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -1.1543   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    1.6936    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.7538    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.8229    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.3695    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -2.0742    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    0.2149   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    1.5720   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132   -0.5670   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    2.1374   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -0.0016   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.3506   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -1.6827    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.7018    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.0359    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -0.1936   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    0.8031   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -1.1650   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -2.1789   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    1.1965    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.6440    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.2298   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.7061   -3.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594    2.6623    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    2.2051   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -1.6237    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    3.1901   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292   -0.6137   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    1.7908   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6375417

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
11 0.27
12 0.66
13 -0.05
14 0.19
15 0.51
16 0.71
17 0.09
18 -0.15
19 -0.15
2 -0.3
20 -0.15
21 -0.15
22 -0.15
3 -0.57
30 0.4
31 0.15
32 0.36
33 0.36
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.87
6 -0.99
7 -0.62
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 3 12 anion
5 2 7 14 15 16 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006147F900000001

> <PUBCHEM_MMFF94_ENERGY>
39.4861

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263072250276812921
10670039 82 17822861866163619876
10763959 59 16299219103935088670
11069576 57 15913338957575371260
11796584 16 13254786967477517245
12390115 104 18267027164054090921
12403259 118 15864616281122076685
12403259 415 18409454687036682179
12596602 18 15213315101332657297
12633257 1 14634864253840416425
12916748 109 18334852835945360033
13533116 47 15554448479190814110
13544592 145 18411704279290054418
14528608 73 18335690629704371449
14840074 17 16443360753705064055
14950920 106 13406788904808835277
15238133 3 17095520695411180212
15348495 7 12757154567250607437
15806764 133 18266200467978369040
17349148 13 14476967765694560836
17844677 252 18341894078397893137
1813 80 13398625074143408619
18222031 100 10807931596000989667
19784866 240 15625952993088951070
20645477 56 18335133249748605057
20645477 70 17561370578118411942
21344244 181 17775288270574536239
22061861 79 17632859698521398949
23227448 37 18337663243574376445
23253445 4 11963683213531054591
23366157 5 17389094547861181715
23557571 272 18266182927458552114
23559900 14 18343299275875198994
3004659 81 12751233744200040393
312425 54 11458426800194227997
3472631 163 18042123309900375236
34797466 226 18202279230200955893
351380 3 13183020739272301845
46194498 28 17989208131687261908
495365 180 18059844082991752362
4990 188 18131063823077556067
5104073 3 17968369028082293369
5281201 14 18060703870597915000
59682541 52 17203607051770678581
60123966 16 18273210911415939204
633830 44 18341881979464178381
960060 61 16630526245613758600

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
14
2.41
1.94
5.53
0.16
-2.22
-6.39
-5.81
0.07
0.9
-4.38
0.37
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.771

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$