6083
  -OEChem-06042102323D

 37 39  0     1  0  0  0  0  0999 V2000
    4.4798    1.6292    0.0623 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.7489    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -2.8912   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -3.7185    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.4657    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.2634   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.7934   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    2.6141    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.0675    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    2.0201   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.1090    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.4999    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.7958   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.9392   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5341   -2.5673   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1975   -1.2041    0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1325   -1.4814    0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0125   -0.5046   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.0704    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.2116   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    1.2319   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.5024   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.7255    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.2418   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -2.8804   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -1.8615    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -1.8970    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.0070   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.0358   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -3.5351   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -4.0681    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    1.4979   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.5038    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    3.5455   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    2.9671   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    3.0463   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    1.2765   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  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
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6083

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.28
15 0.28
16 0.54
17 0.28
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.4
35 0.4
36 0.5
37 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 11 12 23 cation
3 9 10 20 cation
3 9 11 19 cation
4 1 6 7 8 anion
5 2 14 15 16 17 rings
5 9 10 19 20 21 rings
6 11 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000017C300000006

> <PUBCHEM_MMFF94_ENERGY>
18.8068

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261106400426352615
10498660 4 18412266116525400592
10871710 139 18196648729491249519
10906281 52 18336840732063163529
11578080 2 16444732870969910583
11796584 16 10807942535029504144
12173636 292 18267861868992989358
12403259 118 18335687326357569576
12788726 201 17248940174483495810
13583140 156 17242708932328919802
14123255 52 18412542141467758668
14341114 328 17240481442225211528
14528608 73 18413666902986942853
1454969 45 18340486794109683591
14787075 74 18271804678808628339
14790565 3 18340210781624738521
15196674 1 18408604734072274289
15375358 24 18266175029383031003
15961568 22 18041000609259255197
1813 80 13326571835244678938
19591789 44 18123471841385287593
21524375 3 18412267250845081698
22113638 7 18263081187972264268
22620623 9 16915372432217834470
23227448 37 18127126596661398908
23559900 14 18122620544491995571
2838139 119 18412819209908588364
350125 39 18336827494747337646
474 4 18041003951028108180
5104073 3 18189058603662313529
67856867 119 18263637386009840034
7064713 232 18335136535800091100
7808743 9 18194679504820095240
9709674 26 18051978018088343175
9981440 41 18333733545645390530

> <PUBCHEM_SHAPE_MULTIPOLES>
411.19
10.61
3.51
0.89
1.88
1.23
0.05
-9.03
-0.26
1.63
0.43
0.49
0.07
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.833

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
