10242677
  -OEChem-04192400003D

 30 30  0     1  0  0  0  0  0999 V2000
    5.2272    1.1389    0.2951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.8552    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -3.0621    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.2941    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.7179   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9200   -0.1366   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -0.2478   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.5152    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.5960   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    0.4355    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    2.1637   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.0309    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    0.9466    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.1647   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    0.6067    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.4305    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.2538   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.8391   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -0.2849   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -1.0974    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    0.7822    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -1.1977   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -0.5311    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    0.3457   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    1.1503    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    2.8600   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289    2.1154   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    2.6353    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.5429    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.4376   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10242677

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.27
11 0.27
12 0.36
13 -0.15
14 -0.15
15 0.18
2 -0.81
21 0.15
22 0.15
29 0.15
3 -0.56
30 0.15
5 0.34
6 0.27
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 3 acceptor
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009C4A7500000001

> <PUBCHEM_MMFF94_ENERGY>
34.6113

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18265050241583276021
10608611 8 18200871906487758032
10922049 32 18412266121036522223
11471102 20 17561367270872216156
11543360 7 16271917225453337493
12236239 1 17167579410007986156
122479 349 18341612667586852156
12251169 10 14201400490582224584
12346645 44 18336263445065802879
124424 183 18059859489202706634
12500047 106 18410854408330945578
12532896 13 18409729573275662807
12916748 109 18410016528698838129
13760787 19 18261393403832834946
14178000 22 18335133189825057175
14178000 29 9222936076452635603
14252887 29 8286190660984306717
15375358 24 18131351942690310000
18186145 218 18130512946292891529
200 152 14476966687715791298
20645477 56 18409168852483705320
20645477 70 17131845231119495398
212916 134 18339063961147851690
21524375 3 18413107243099847951
231179 274 18342172241675198024
23402539 116 18340759420635762284
23402655 69 17346599651290924341
23500284 214 18341334465185356019
23526113 38 17846225440297760610
23557571 272 18196382626602995340
23558518 356 17755020040250912450
23559900 14 18343589538771825958
25 1 18130506349001546389
276578 36 18114180809011159706
2916195 48 18272364291235136577
305870 269 18262512581461861555
366044 4 18408322189907306275
4028521 119 18202562848134472409
4047638 21 18413393133434619276
474229 33 18335422404839328387
4990 188 17917996044668059615
5104073 3 18189905206320225537
59755656 520 18335414681723408198
6333272 397 18408042926991642765
633830 44 18271806753267257173
69090 78 17846776321603862767
7364860 26 18051972515950257407
81228 2 17974564998905494163

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
9.53
2.02
0.97
2.52
1.25
-0.06
-5.91
-0.07
1.28
0.41
-0.59
0.09
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.053

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$