69713965
  -OEChem-05132405563D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.0389    2.5912   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -0.1877    0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.2921   -0.4562 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    3.4079    0.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.1701    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.2681    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.4260   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -1.0173   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.6724   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -0.0550    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -1.1535    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.4484   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.0493    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.2764    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -2.1757   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.4409    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -3.4454   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -3.5785    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    2.4521    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.8912    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -0.8113    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -0.4549   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2314   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    1.4410   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    1.7900   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    1.8643   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    2.4450    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.0062    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -1.0652    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756    0.6480    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -2.1420   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -2.5819    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -4.3285   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -4.5648    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    0.6581    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69713965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 0.03
12 0.62
13 0.05
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.49
2 -0.53
3 -0.48
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.56
7 0.3
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 4 acceptor
3 6 9 10 hydrophobe
6 3 8 11 12 13 14 rings
6 8 11 15 16 17 18 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>
3

> <PUBCHEM_CONFORMER_ID>
0427C02D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8369

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762897663060125151
10493431 412 18195246847775986896
10967382 1 18338792304318913558
1100329 8 18412257376709701266
11578080 2 12725178772203099857
12390115 104 17908720762087328936
12532896 13 18196376037738080542
12553582 1 17763194544316199755
13140716 1 18337382863872381298
13583140 156 16590240152446723068
138480 1 18122905330640064814
14178342 30 17762320814866522504
14790565 3 18410301311143894844
16945 1 18338219497710719702
19591789 44 18409731802468716894
20157964 124 18339354177148283805
204376 136 18339645671566063089
20510252 161 17260746768575039552
20645477 70 18335411319496712271
20739085 24 18333741212141297469
21041028 32 17979913813451752614
21197605 99 18193288605647848283
22182313 1 18051113806048219118
2255824 54 18341895147507074679
2334 1 18049149266537343430
23419403 2 17678998436059061982
23558518 356 17974567210955946350
23559900 14 18265609875873958185
2748010 2 18192706963563276278
3091708 16 9330894928223635483
31174 14 18264489494736515687
3178227 256 18337123297333826778
33824 294 18409448072760815227
458136 41 18410302431654793349
474 4 18413950590087893873
49207404 50 18334020518638779211
495365 180 18340750586405395145
58807428 26 18266439049449056090
633830 44 18059586805776488661
6443956 14 18049725118234963821
7364860 26 18339360738898001607
81228 2 17469311999592056262
8272917 22 18341335475072395733
84936 182 18201996638258851353
9709674 26 18191304884659138005
9999458 23 18410579487189174102

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
7.14
4.16
0.81
10.37
1.17
0.08
-3.44
2.03
-4.26
-0.13
0.54
0
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.259

> <PUBCHEM_SHAPE_VOLUME>
204.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$