10515349
  -OEChem-05032418243D

 33 34  0     0  0  0  0  0  0999 V2000
    2.6802    1.6375   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    1.3330    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -2.5001   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.4784    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.5415   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.2235   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.3203   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    0.3988   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.2077    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -1.1333   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.9911    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -0.8200   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    1.3044    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -1.8800    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.0540   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    0.7338   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    1.1645   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    2.1637   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -2.6239    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -1.4109   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.0855   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    1.7464    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779   -1.5331   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    2.2581    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -1.0368   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199    1.2569   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.1697    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    1.3725    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.2983   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    3.2419   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.9699    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -3.3784    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.1338    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10515349

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.57
15 -0.15
16 0.14
17 -0.15
18 -0.01
19 0.06
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
4 -0.18
5 -0.55
6 0.12
7 0.2
8 -0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 1 7 15 17 18 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00A0739500000003

> <PUBCHEM_MMFF94_ENERGY>
62.821

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17832421995577849906
10616163 171 18271805778347039487
11471102 20 18410012126541794132
12107183 9 17693382135889476337
12236239 1 18272933821500045557
12730499 353 18261120672660615483
12788726 201 17417537904533280321
13009979 54 17414720865116341314
13167823 11 18342174432504080015
13760787 19 18343862234350054351
14528608 73 18411699928076818157
15196674 1 18412262865113519943
15242433 33 18343019982699643879
15342168 16 17968947507814692788
15375358 24 17822010917299204699
15442244 35 18125441912534153769
17834072 33 18341891900875574927
18186145 218 18334010610122846964
19784866 9 18409726253349689698
20612939 158 18409732820244123110
20645477 70 18340768131067146631
21120745 212 16092880152178808514
21267235 1 18342184327612903239
21421861 104 18043243540075542346
2255824 54 18336543803056306234
23402539 116 18341045315265806236
23402655 69 18343020007984144533
23532345 1 18334298655988089801
23559900 14 18129095628418084510
25 1 18409165545606651346
2871803 45 18412263926113035740
29717793 49 17704076166037679012
300161 21 18412255134705156589
3004659 81 18270963436269973166
3060560 45 18409169922405082230
335352 9 18409169914105447406
34934 24 18272365391031152623
3545911 37 18409731768298850005
4072396 5 18336533968160758816
42630746 31 18409446960316877738
4280585 95 17554907477019847518
4340502 62 18040439893136778587
449060 50 18333450945782464293
474 4 18187368765421610932
4990 188 17918000490080627708
5104073 3 18409731738376595491
542803 24 17821728355543047125
543358 83 18341898433051281698
58051976 378 18411419514088631862
59755656 215 18410862027771591246
633830 44 18338795718933698966
67856867 119 18411971460536411570
7364860 26 18340487755834029246
77779 3 18412263917781356135
8272917 22 18411139104121665262
9709674 26 18410580578095685703

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
11.45
2.29
0.78
7.66
1.08
0.05
-4.67
-1.69
-2.24
0.27
0.09
0.16
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.957

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$