4962364
  -OEChem-06202408573D

 27 27  0     0  0  0  0  0  0999 V2000
    5.1065    0.5161   -0.9684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -1.8382   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.4746    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.5395   -0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.7699    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.4664   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -0.2434   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    1.4420   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.2507    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -0.5092   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.3807    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.6867    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.2730    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.2166    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.9475   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    2.2190   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    0.9146   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.0224    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    1.7518    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    0.5845    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    0.0274   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.0871   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -1.2213    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.4281    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.7210    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.3032    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    0.1027    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962364

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
11
2
5
14
12
4
7
13
8
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 -0.15
12 0.2
13 0.57
14 0.35
2 -0.02
24 0.15
25 0.37
3 -0.57
4 -0.41
5 -0.49
6 0.18
7 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 donor
4 6 8 9 10 hydrophobe
5 2 4 7 11 12 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>
4

> <PUBCHEM_CONFORMER_ID>
004BB83C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.1901

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 12685095869152447943
12815109 37 8718829773257088746
13214271 11 16805042917149006855
13380535 76 18413387635470818110
14252887 29 12324239417455636744
14325111 11 18411696561006918267
15775835 57 18260829293642060306
17802600 8 18409439306384560293
18186145 218 18201715150275529360
1986462 14 18343585161350805726
200 152 15841555163212163014
20279233 1 8358260358102956905
20281407 28 11169912775220983402
20300324 65 17418088828150893761
20645477 56 18269551801111028824
20645477 70 17632305545289033318
20671657 53 12967123930424580226
21524375 3 18410290315494373267
22485316 2 11097851899917822648
23402539 116 17561359569579194373
23402655 69 18201433636512244221
23557571 272 18059863899733297271
23559900 14 18131070455472282328
4990 188 17846504720799033574
58051976 100 18129941298962546814
6430166 295 18335695027655989000

> <PUBCHEM_SHAPE_MULTIPOLES>
268.28
9.11
1.47
0.95
7.9
0.14
0.04
-2.4
1.21
-0.64
0.08
-0.3
-0.36
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.188

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
