10777154
  -OEChem-05042415093D

 23 23  0     0  0  0  0  0  0999 V2000
    3.1294   -1.4041   -1.8025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -2.1323    1.1188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -0.3584   -0.7336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.5930    1.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    1.2440   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    0.8312   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.7475    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    0.4342    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.6793   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.8335    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    1.4692   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093   -1.0807    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.2220   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.0530   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    2.3387   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.8935   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    1.2240    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    1.2952   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -0.9091   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -1.1788    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    2.4665   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -2.0746    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    2.0327   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10777154

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
2 -0.18
21 0.15
22 0.15
23 0.15
3 -0.18
4 -0.57
5 0.06
7 0.42
8 0.09
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00A4724200000001

> <PUBCHEM_MMFF94_ENERGY>
29.0039

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 13110963167004414553
11031198 65 15140955162628510528
12032990 46 18336830896239967443
12186901 62 17096104557301727755
14251717 144 17775005682609919294
14251745 187 18411981390321652874
14993402 34 17676202489790626213
15375358 24 18339644537926597584
15775835 57 16877938364959626084
16945 1 18261094293303688617
18186145 218 18335426733543649684
200 152 17489872618102628140
20201158 50 18272378563922891214
20279233 1 18342460374188548232
20361792 2 16200155374300000576
20645476 183 16805604814783063603
20645477 70 18202563990379190438
20871999 31 18262818293123581820
21501502 16 18117547428137745201
21501925 9 10375572825007494877
22713019 99 18342741814304711647
22802520 49 18338807830530411848
22959321 60 11025811897944646204
23402539 116 18262507217021224812
23419403 2 12083849311898532649
23526113 38 18272093794632307666
23552423 10 17970613100811956051
23557571 272 17826248555445661890
23559900 14 18338515361155335296
2748010 2 17827911051602869081
3060560 45 17967805059303782822
3286 77 17489866055176523225
3323516 105 18202002109888631823
4990 188 18413386540633472295
57483677 78 18040729064436297034
58051976 378 18337676416381823204
633830 44 18336256916863414293
69090 78 18272085028282374607
9709674 26 18339651130548650270

> <PUBCHEM_SHAPE_MULTIPOLES>
287.85
6.9
1.8
1.28
1.52
0.47
-0.05
0.63
-3.12
-0.33
0.12
-0.83
0.39
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.987

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$