34367
  -OEChem-05112403533D

 29 31  0     0  0  0  0  0  0999 V2000
    3.5550   -0.2170   -2.2219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.1532   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -0.4082    0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -0.0421    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.1445    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.2024    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -0.5914   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.8485   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -0.1902    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -2.5125    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    2.5269    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -1.4101   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    1.8238   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -3.3371    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.5093    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -2.7915   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    3.1613   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.2743   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.0251    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.1393    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.6316    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -2.9379    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.8002    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.0037   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.5710   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -4.4141    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    4.5564    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -3.4534   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    3.9437   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34367

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.21
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.93
2 -0.43
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 0.29
5 -0.14
6 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 4 5 6 7 8 rings
6 5 7 10 12 14 16 rings
6 6 8 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000863F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.6208

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16615395694079083698
11640471 11 17749954341358644244
12173636 292 18194117413269302500
12423570 1 16958969958112937993
12539773 59 17392249196675647364
12617007 42 18053091007043672543
12788726 201 18335715952377998254
12841375 5 17259925420309074974
13681431 1 17765727097219390894
14790565 3 18411136892768168601
14817 1 13565799907086996882
15475509 8 18272384091815067135
16945 1 18266153124601298779
17134986 127 17759521071477459388
17921350 177 15534647451405483788
1813 80 18053403250717951871
18785283 64 17040379924831619337
19591789 44 18339071610790813833
20645476 183 18116994377746324352
20645477 70 17041460182580307087
20905425 154 17541913808783495505
21330990 113 17842028548785433395
21524375 3 17899138204776268096
2334 1 17758926571116118705
23419403 2 17344321561960984168
23557571 272 18272089431177792656
23559900 14 18057023741720656058
27216 239 12397154780940093038
2748010 2 17831550426395540315
576247 118 18196384837983956799
6786 2 17045199187528194844
7364860 26 17329986310047444275
81228 2 18341341062408149266
84936 31 17123396853858705332

> <PUBCHEM_SHAPE_MULTIPOLES>
360.56
4.47
4.22
1.48
6
2.38
-0.35
-3
-2.3
-3.3
-0.1
0.84
-0.16
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.738

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$