4962000
  -OEChem-06192423193D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.4470   -4.2392    0.0568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.7705   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -2.2355   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    1.0316    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -1.1741    0.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -0.1233   -0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    2.2877    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.1586    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    2.2155   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.6837    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.8685   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.4457    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.2810    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    3.3423   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    0.7804    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.3227   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -2.2796    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -0.0317   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.9601   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -3.6036    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    1.5454    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.1155    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    3.2585   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    3.6775    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    4.3434    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    3.7387   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    4.1521    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    3.0478   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -1.4239    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    1.6183    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    0.0495   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -1.7785   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -3.4888    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -4.3065    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  3  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962000

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 0.44
11 0.02
12 0.18
13 -0.04
14 0.18
15 -0.15
16 0.54
17 0.57
18 -0.15
19 -0.01
2 -0.28
20 0.35
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.05
5 -0.49
6 -0.56
7 -0.33
8 -0.09
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 acceptor
5 2 13 15 18 19 rings
5 4 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004BB6D000000001

> <PUBCHEM_MMFF94_ENERGY>
32.1063

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18339641118832066659
12730499 353 18260827146670232147
13083527 12 18047164398830725042
13140716 1 18339084911808638416
14787075 74 17845925342791390848
16945 1 18337404772157998120
19591789 44 18121505910469045299
21160774 45 17544201935752031475
22182313 1 17551814928904775652
2255824 54 18410005520861299183
2334 1 18050857915870034808
23402539 116 18412545388795454532
23598291 2 18057327180532065019
238 59 18190721198361427855
25 1 18260266365126734201
2748010 2 18048897469600324352
3060560 45 18262225711678978319
6338986 31 18050556353257323731
81228 2 17471558937529091347

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
5.57
4.83
1.07
2.77
3.56
-0.01
-1.24
-2.62
-1.67
0.57
0.36
0.01
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.146

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
