31157
  -OEChem-05102413313D

 37 39  0     0  0  0  0  0  0999 V2000
    3.9526   -0.0641    1.7093 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    1.1637    0.1077 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.8458   -0.3183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -0.8376    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    2.7480   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -0.4697    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    2.4152   -0.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    0.4687    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    1.7985   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    1.3078    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.1107    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    0.0139    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    2.2176    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.8412   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    2.5676   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.8053    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.0809   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    3.4023   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.1176   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -2.8692    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.2782    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -3.4409   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -4.1925    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -4.4784   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    1.4010    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    1.5957    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.9724    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    3.5902   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    2.7227   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    3.4970   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    3.0977   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    4.3780   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.3431   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.7064    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -3.6634   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -5.0017    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -5.5088   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31157

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 0.12
11 0.57
12 -0.15
13 0.57
14 0.12
15 -0.15
16 -0.14
17 -0.15
18 0.3
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 -0.15
23 -0.15
24 -0.15
27 0.15
28 0.15
29 0.15
3 -0.34
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 -0.29
7 -0.48
8 0.12
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 anion
1 4 acceptor
1 5 acceptor
6 14 19 20 22 23 24 rings
6 8 9 12 15 16 17 rings
7 6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000079B500000001

> <PUBCHEM_MMFF94_ENERGY>
106.3519

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17834117820506557374
11387372 6 12362652016372578597
11524674 6 17914878869680920942
11578080 2 15653250361781259902
12422481 6 18267049231200172827
12553582 1 17404867441387689118
13004483 165 18051118495635704059
13140716 1 18051413169089015994
133893 2 17552077290701707433
13931106 250 18192967478704060372
15042514 8 18196098965129780651
15230672 131 18265343799120674702
16728300 4 17606378978620891346
16945 1 18335426802104818905
19591789 44 18267028262790290958
20028762 73 18343299284760474263
20291156 8 17691690412543356814
20775438 99 16111437190179180063
21033648 29 18201708544779878928
21421861 104 17113255001728145179
22182313 1 17465392915440296965
23419403 2 16111443189641044419
23559900 14 15096757673084832619
23728640 28 18411411838955973330
238918 7 18052246311557006834
257057 1 17691682702939657161
2748010 2 18121239596631456579
3027735 51 18342160156059136295
3298306 158 17978793402877332446
34934 24 17904202881645784801
352729 6 18340219586628773105
532947 4 17909552757339674446
59755656 215 18050572841916737749
6992083 37 18194133029695998419
7097593 13 17474396154186259331
7471813 234 16832624458437328759
81228 2 18196070356257059242
90525 40 18409451388122061952
9862522 239 18337660928143911944

> <PUBCHEM_SHAPE_MULTIPOLES>
450.39
5.72
5.52
1.23
2.69
2.77
0.12
-5.88
0.31
-2.43
0.07
0.1
0.12
-2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.096

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$