27375
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.3329    2.5599   -0.1567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.1116   -1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.1155   -0.4061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.2070    0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -0.7729   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.1043    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.5586   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.7779    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.8956   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.4409    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -0.2515   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    0.2148    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    1.1342    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.2188    1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.3452   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.8217    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.0862   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.2332    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816    0.7126   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    0.8576    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695   -0.6881    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    2.0240    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    0.6466    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    1.4317   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.4418    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    0.6072    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.1087    1.8575 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>
00006AEF00000009

>  <PUBCHEM_MMFF94_ENERGY>
54.0818

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676211285825574163
11471102 20 18409443648585654934
11471102 22 18187654604079624810
12251169 10 18408890645950668307
124424 183 17604132762517481654
12500047 106 16081353142691768427
12932764 1 17748819730767566730
14144814 61 18342735208734518542
14289901 80 15719393970889369964
15653759 3 17167863062533089889
15775835 57 17989488498292955825
16945 1 18409726262129690534
17357990 137 17702967862495575977
17844478 74 17748829587833380549
18186145 218 18340768238699538516
18219364 16 18333728048055154071
19049666 15 17387967586743364763
200 152 18270671078357974031
20279233 1 17312819355782760403
20645464 45 17603303743840755875
20715346 28 17676483981778212613
21639500 275 18339067298100219444
22169311 14 17749396970256393881
23402539 116 15051444973526173857
23557571 272 14836116710736700835
25 1 18335986449792710100
2748010 2 18048034357488728118
63268167 104 18412257329000947634
74978 22 18341895229106081118
77492 1 17846776299817750559

>  <PUBCHEM_SHAPE_MULTIPOLES>
274.15
6.82
1.84
1.13
1.77
0.69
-0.11
1.89
-1.16
-1.39
0.05
1.23
-0.04
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.943

>  <PUBCHEM_SHAPE_VOLUME>
163.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
