52983474
  -OEChem-05102407263D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.1024    3.3984   -0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.7690   -0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    1.6418   -0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    0.2077    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.1343    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    1.4089    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -1.1732   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -1.1052    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.0017   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -0.7914   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.2984   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.3058    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    2.2331    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    1.2378   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -2.5119   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.0494   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -2.0681    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    0.0743   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -2.2713    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -1.1995   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.0472    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    1.0685    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -2.0218    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    2.2862    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.1599   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    2.2661   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -3.3259    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -2.6005    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -2.6713   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -2.9306    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.9025   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.5290    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -0.5953   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877    0.9542   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -3.2683    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -1.3511   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52983474

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.18
11 0.12
12 -0.15
13 0.57
14 -0.15
15 0.14
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.63
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.37
3 -0.55
30 0.15
31 0.15
35 0.15
36 0.15
4 0.3
5 0.09
6 0.12
7 -0.14
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 10 11 17 18 19 20 rings
6 5 7 8 9 12 14 rings
7 2 3 4 6 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
23

> <PUBCHEM_CONFORMER_ID>
032876B200000001

> <PUBCHEM_MMFF94_ENERGY>
74.5141

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412827966946127694
11045515 52 18113616802754597485
12107183 9 17615121092963374314
12403259 226 18412258411670738680
12553582 1 18268698571129103471
12596602 18 14189567568188253671
12788726 201 18335698312783783681
12916754 54 18341334409540672240
13288520 33 18413110567077221100
13544653 18 18335708281614048955
138480 1 15167980737438173093
14576447 43 18410576193455841750
14790565 3 17908145369962207145
15196674 1 18411418384317093070
15352361 1 18411136960953914487
15442244 35 18193275192068375530
17349148 13 17894910746071398400
17492 89 18339080385166887066
18681886 176 18339641244055953328
19141452 34 18130508643226719735
200 152 18273214205307091250
204376 136 8862952684116698405
20645477 70 18411700959412716734
20871999 31 18334005091211398773
21267235 1 18410864286296809894
221490 88 18264211477002503250
22182313 1 18195501879129776929
22393880 68 18267309738320682070
22950370 63 18339366361405824507
2297311 6 18340496628782639470
23402539 116 18413384350136808911
23557571 272 18343589529264129916
23558518 356 18263093119100573304
23559900 14 18411411830519025760
2871803 45 18408884053281487378
3004659 81 18259981595857346818
335352 9 18411135849501617781
350125 39 18412826915296266616
3545911 37 18408886239493440742
4214541 1 18410292480120525446
4921388 177 16588032359031379747
5104073 3 18271241625860291370
5283173 99 18188198824034486141
559249 180 18047748200919069770
67856867 119 18261951946970774224
7164475 11 18408886213708079172
7364860 26 17907576188089736841
77779 3 18409167722675217439
9709674 26 18270403772035326118

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
10.72
2.76
0.69
4.54
0.77
0.06
-5.05
-1.39
-1
0.03
-0.04
0.07
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.871

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$