60196294
  -OEChem-10091914243D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.5287   -2.4749    0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.8316   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.8053    0.0696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2567   -0.1378    0.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7478    1.1945    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    0.5331    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.6795    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -1.2927    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    2.2244   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.2965   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.3408    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.7359    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -1.0083   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    0.1092    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -0.4359   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.6816    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4090   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    1.0206   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    1.4302   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -0.4331   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.2810    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.8300    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.2875    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1894    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.9542   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.7107   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    0.2594   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    2.7196   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    2.8947   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.1544   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.4285    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -1.6640   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.3285    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -0.6543   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.3385    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    1.9856   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    1.1768    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    0.3711   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  3  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.14
3 0.14
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.06
7 -0.12
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 9 10 hydrophobe
6 12 13 14 15 16 17 rings
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039685C600000001

> <PUBCHEM_MMFF94_ENERGY>
71.4278

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409445860773815908
11132069 177 18260555532120794694
12173636 292 18200887175180683339
12251169 10 13912326759221388136
12403814 3 17748829622615066245
12507557 5 18187077399636598388
12707595 3 11167931464190195886
13024252 1 14634871946843955979
13214271 11 18060706112644404259
13224815 77 18410292519128743394
13583140 156 16950275221960794024
13675066 3 17167861950853907122
13764800 53 18041564616001009693
14142880 1 17603864447637467469
14250199 8 17560792273277281408
14289901 80 17821728347169202066
15061688 2 16227712352901829053
15534591 1 17559966420080792305
15788980 27 17894629241225024018
16945 1 18260268551571042843
17357779 13 17984121928362653247
18186145 218 18341905056481864686
19050596 39 15068348903782731884
200 152 16057161696711061274
20645477 56 18334296435637788221
20645477 70 17346325852022133046
20871999 31 17417229006053098085
22646028 28 12463569586782994236
23227448 37 18409449215132653381
23402539 116 18060416920165370120
23402655 69 17203332174253942608
23419403 2 17766255941533944259
23557571 272 18410858797454998438
23559900 14 18272092639824493294
25 1 17989492892334786162
27216 239 17894632530737761285
3082319 5 16343695521946818676
3268164 11 18262230122631834782
4028521 119 18272365334896202588
633830 44 17917158217082117734
81228 2 18119817060255587491

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
8.59
1.73
1.49
10.02
0.27
0.38
-2.7
0.7
-1.24
0.01
-0.93
-0.34
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.806

> <PUBCHEM_SHAPE_VOLUME>
206

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$