131750786
  -OEChem-09042101503D

 34 33  0     1  0  0  0  0  0999 V2000
    2.9315    2.2048   -0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.6650   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -1.6815   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -1.1182    1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    1.1342    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -0.1852    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -0.8562    1.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    1.5711   -1.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.1037    1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5422   -0.5651   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    1.2726    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3649    0.0474   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.1749   -0.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3155   -0.6927    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.7089   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    0.8140   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.1501    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.5071    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -1.6127   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.5900   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    1.8092    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    0.0103    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.0932   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -0.3109   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    0.6302    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.3755   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6777   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    0.0950   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -1.5365    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.3721    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    2.0041   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.6123   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    2.5035    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413   -1.1332    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  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 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  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
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
131750786

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 0.28
12 0.06
13 0.33
14 0.57
15 0.57
17 0.66
2 -0.57
25 0.37
29 0.36
3 -0.57
30 0.36
31 0.36
32 0.36
33 0.4
34 0.5
4 -0.65
5 -0.57
6 -0.49
7 -0.99
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 4 5 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07DA5B8200000001

> <PUBCHEM_MMFF94_ENERGY>
20.2782

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18334859450311196040
10447042 23 9655582890187640804
10670039 82 17917724469533625880
12916748 109 16200145530308681151
13237642 15 17022903479639488889
13583140 156 17532071861275744671
13675066 3 16515396344203709287
14123260 362 17489594476057455939
14252887 29 13695580032412432064
14289901 80 17312823788141329237
15239154 128 17418093217538775233
15880784 105 17022901254856921145
17844677 252 17676489410654018932
1798214 20 8718835275094630444
18186145 218 16702016491419619571
18222031 100 13190337959217071586
200 152 9007064560350756511
204376 136 18343581841689589927
21501925 9 11818989691013280278
22485316 2 10953457431662129127
22854114 59 16877941641755824753
23402655 69 17632857551306724060
23559900 14 16732979787072515446
23596394 208 11239998944915616284
251288 83 13551470389107681156
32948 21 15339131129939607496
4921388 177 14045453488593632013
4990 188 15482673498232340910
59682541 52 9727082963232201169
633830 44 17775291517173386759
90127 26 18188210905645172485
960060 61 9943806690063836858

> <PUBCHEM_SHAPE_MULTIPOLES>
305.56
11.48
1.61
1.29
3.14
0.31
-0.17
3.05
-2.38
-0.71
0.24
0.38
-0.06
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.028

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$