12310637
  -OEChem-09042102383D

 39 39  0     0  0  0  0  0  0999 V2000
   -0.9083    0.0849    2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -0.1377   -2.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.8043    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    2.6795   -1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.6914    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.4723    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.5976   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.3288    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.2177   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    1.6971    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.6335   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.5797    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -0.7996   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -0.6407    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -0.7266   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    0.2878    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -1.6895   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    0.0951   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.4937    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.9158    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.3194   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -2.2489   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -2.2731    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    0.1894    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.2400   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    3.5798    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    2.3071   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -0.2776    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.8437   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    1.0164    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -2.0369   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -2.5492   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -1.2839   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -0.5448   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829    0.8503   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    0.6164   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -1.7245    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -2.4270    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.9042    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  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  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  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>
12310637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
26
17
19
18
15
1
21
23
11
27
3
24
16
2
22
20
13
10
5
7
14
25
6
4
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.09
11 0.09
12 -0.29
13 -0.29
14 -0.28
15 -0.28
16 0.14
17 0.14
18 0.14
19 0.14
2 -0.57
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.53
4 -0.53
5 0.12
6 0.14
7 0.14
8 0.49
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 14 16 17 hydrophobe
3 15 18 19 hydrophobe
5 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00BBD86D00000008

> <PUBCHEM_MMFF94_ENERGY>
34.2716

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18198337364956075937
10922049 32 9223232970135117916
10948715 1 8646773304442680487
12011746 2 15913326909469230294
12119455 92 12679464174826740570
12715332 25 11097859566339571976
13132413 78 18410285917669168085
13134695 92 18130213965219769829
13380536 53 17131839775962519526
13533116 47 16805866409284290746
14181834 199 18058165218629556693
14943859 89 11097858492576687806
15238133 3 18269015141121899097
16945 1 18059272327806656762
17834072 14 18410012139009919174
17980427 23 16271650078645847449
1813 80 18412272735027656686
18769570 83 17385992928231901277
18785283 64 17388551676446929877
19010151 120 18342741831589757602
200 152 17385438800557985266
20600515 1 18131081458007480191
21296965 67 18335699459550633030
21524375 3 16742546414697833964
22112679 90 17986420890911119673
23175994 123 18413672418099516587
23402539 116 17703783713340798423
23419403 2 18127381584200794229
23557571 272 18341894057249772894
23559900 14 18412541003602573330
312423 11 18262243193093094050
3250762 1 17244999481226552755
3286 77 17749957803123520263
465052 167 14908176503497431878
633830 44 12252173039967287451
7495541 125 17604158137611774931
81228 2 18264216824500504858

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.06
2.2
1.56
0.34
1.55
0.05
-3.19
-0.4
0.01
-0.02
-0.19
0.34
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.57

> <PUBCHEM_SHAPE_VOLUME>
210.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$