92865
  -OEChem-06042102373D

 35 34  0     1  0  0  0  0  0999 V2000
    0.5082    1.1043   -1.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    2.5298    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    2.3050    1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -0.8942    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -3.1405    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -2.0761    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -2.5122   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    0.9864    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    0.2846   -0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    1.2524   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6621   -0.0221   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.5672   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.6287    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.3312   -0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5220    0.9348   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.0455    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.0603    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.0045    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -2.2896   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    1.9040   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.5141   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.2560   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.2309   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.5054   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    1.4050    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -0.3296    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.1336    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    0.8067    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.5859    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -1.3635    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.2102   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    1.1627   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    3.0663    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.7624    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.9403    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92865

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
13
44
47
15
8
41
42
20
60
64
18
67
72
58
35
22
5
38
43
50
74
37
69
6
19
71
53
21
17
68
7
29
75
2
14
66
25
30
59
33
54
48
34
70
51
61
11
39
36
31
63
24
49
45
40
27
9
62
56
28
32
16
12
57
55
73
26
46
4
52
65
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.36
13 0.06
14 0.33
15 0.57
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.65
28 0.37
3 -0.57
31 0.36
32 0.36
33 0.5
34 0.5
35 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 2 3 17 anion
3 4 6 18 anion
3 5 7 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00016AC100000001

> <PUBCHEM_MMFF94_ENERGY>
21.214

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.153

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18269554940515786083
11545043 162 17775570814997134990
11552529 35 18343861113052262638
12523318 42 18342726429773769842
12549972 3 16699241212502131957
12596599 1 18261669264680920866
12616971 3 17531527582019724392
12760667 363 18339923822570694927
12824470 246 18334008427846963273
13167823 11 18333453127541493464
13583140 156 17346023499013970338
13631057 29 18264492956691048770
14178342 30 18269848540000472543
1420 369 18336265755299837375
14576447 43 17968094287281966646
15099037 8 18334580191252864509
15537594 2 17605000213120943114
15842332 3 18043838517642931037
18186145 218 13479143375945325980
19141452 34 18261675848522835700
20281475 54 18334011671106480004
20645477 70 16370731473724016084
20671657 53 17750794535661340797
21054139 6 18041281067288357118
23503958 8 18411134736208217738
235170 7 12685386106216020346
23557571 272 17703522020915160621
23559900 14 18340195396930467440
23598288 3 18201165442012587901
312423 11 18265909110182118644
5104073 3 18343016675754181128
57100710 210 18272931665236461863
573450 72 18410289181744099048
5924683 9 18410851062192440017
59755656 520 18338231545558709205
633830 44 16371296523958772852
90127 26 17060613374688381688
9981440 41 16557340419612555093

> <PUBCHEM_SHAPE_MULTIPOLES>
339.96
11.12
3
1.37
9.81
1.3
-0.16
5.75
-0.69
-5.03
-0.67
0.22
-0.15
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.945

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
