131751916
  -OEChem-09042107243D

 39 41  0     1  0  0  0  0  0999 V2000
    2.5599    1.3156    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    2.6516   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    1.5800   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    0.1824    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.6276    0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0226   -0.9176    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2098    1.3138    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    1.2438   -0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2392    0.9660   -0.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0410   -1.2392   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -0.5037   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.5878    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.8454    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    0.5900   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.8918   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -0.9671   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -3.0718    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.2038    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.3411   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -1.3676    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.0248    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    2.4035    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.1000   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.9626   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.3189   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.3973    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    1.9135    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.4013    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.8049   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    1.0523   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.4082   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -3.6051   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -3.4602    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -3.3132    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    2.9735   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    2.4674   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -2.6017    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -3.0880   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -2.4179   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 35  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751916

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.14
11 -0.28
12 -0.28
14 0.14
15 -0.29
16 -0.12
17 0.14
18 0.71
19 0.14
2 -0.68
3 -0.68
31 0.15
35 0.4
36 0.4
4 -0.57
6 0.14
8 0.28
9 0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
5 1 9 11 16 18 rings
6 5 6 7 9 10 11 rings
6 5 6 8 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
07DA5FEC00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4581

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412257337654289636
10863032 1 18341605975853783620
10967382 1 18411135848536493735
12403814 3 18335427867921437665
12500047 106 18338227172500974248
12592029 89 17976261232088255699
13140716 1 18196376046375578907
14115302 16 18409734001671249117
14223421 5 18341333383212566218
14614273 12 18341898472122686271
14787075 74 17556006232574304552
15375462 6 18266738159076316884
15420108 30 15539539861468803641
15442244 35 18266175033250866822
16945 1 18336276694544123396
200 152 17846773031405589223
20510252 161 18343300327904751089
20525323 117 17775293733355379643
21267235 1 18411426141118194182
21501502 16 18341618096283115365
22802520 49 18267013046016086195
2306618 200 18342178868946762817
2334 1 18342182154560002478
23402539 116 18338222822099868093
23419403 2 17483632841959142968
23557571 272 18130231565763607871
23559900 14 18342167857067184680
2748010 2 18272098166735117022
296302 2 17847058874279702193
3312278 4 18341332287716382986
69090 78 18338231575090119197
6992083 37 18187653478772040445
74978 22 18338803312351585686
8809292 202 18336264651630269035
9709674 26 18413107255874181542

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
6.09
2.58
1.1
3.59
1.04
-0.29
1.15
0.07
-1.13
0.08
-0.49
-0.41
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.42

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$