27375
  -OEChem-04262411483D

 27 27  0     0  0  0  0  0  0999 V2000
    3.7111    2.0543   -0.0108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -1.6016   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    0.4893   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    0.2945    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.1377    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.5497    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    1.1402   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.2003    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.7937   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -1.5466    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.3713    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -0.9628    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.4296   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.7522    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    2.1858   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -2.0350    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.4898   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -2.5981    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.5918   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -0.5824    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -2.0527    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -0.1393   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -0.1673    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -1.5100   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    2.0610    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    2.1578   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    2.1432    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
6
4
2
10
8
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.69
12 0.14
13 0.3
14 0.3
15 0.15
16 0.15
17 0.37
18 0.15
2 -0.57
3 -0.55
4 -0.66
5 0.12
6 -0.14
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 5 6 7 8 9 10 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>
00006AEF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9815

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409445882121928309
11471102 20 18410571795018869108
12932764 1 17489300944796412785
13081056 2 18409730668592121317
13380535 76 18411419505594181879
13922767 16 18341609300612125448
14144814 61 18410293584322817969
14251717 144 18411980256344674838
14325111 11 18410856598479215488
14415576 193 18410577283908069148
14897335 6 18411417353530177821
15196674 1 18410856555672175205
15219456 202 18335143136795033626
15442244 35 18123471583381145368
15536298 74 18341895212258430204
15775835 57 18270684280438250940
17834072 33 18343017826457295399
18186145 218 17967529069063489022
200 152 18131347492624214955
20645477 70 18341896281552592246
21267235 1 18411428292923027279
21452121 103 18342447171786498752
221490 88 18336836384855133722
23402539 116 18201430364501382925
23402655 69 18342170047347680773
23557571 272 17022901203755092103
23559900 14 18199465476760974698
29717793 49 17917426502140390165
42 15 18335706026945875795
4214541 1 18410856529939177765
449060 50 18335985362923605445
449060 62 18411983593861291888
474 4 17822577234449425012
4990 188 18059306421847734116
5104073 3 18409731759555993929
69090 78 18412822499906336503
7364860 26 18342740719762868454
77779 3 18410857663731266733
8809292 202 18260271866631966747
9709674 26 18412550890153266591

> <PUBCHEM_SHAPE_MULTIPOLES>
274.15
8.72
1.88
0.6
5.06
0.46
0
1.05
0.02
-0.9
0
-0.06
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.522

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$