60187836
  -OEChem-05102418373D

 48 50  0     1  0  0  0  0  0999 V2000
   -4.8645    2.7631    2.0311 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.5915    2.0694 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    1.5660    0.3197 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.6853    1.6702 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    1.1771   -0.2461 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    2.3732    1.5259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.9718   -4.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -0.5229   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -4.2142   -0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    0.7884   -0.7885 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7747   -1.9526   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.6388    0.8008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.0258   -1.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    0.3474   -2.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3838    0.4701    0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7735    0.8239   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3324   -1.5288   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.9879    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.6278   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.4623   -3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.2378   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.3543    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    1.8235    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -3.3233   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -2.7423    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -3.6964    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    1.6850    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.1965    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    1.1191    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2373   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.5318   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    1.1400    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.9171   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.8144   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -2.1276   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    0.5964   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.3065    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.7607   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.3433   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.6268    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    2.7478    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.9303    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    1.2935    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -2.9965    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    1.6912   -5.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.7466    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.1668    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -0.8194    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187836

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 -0.81
11 -0.47
12 -0.73
13 0.27
15 0.41
16 0.06
17 0.3
18 -0.03
19 0.27
2 -0.34
20 0.28
21 0.57
22 -0.15
24 0.62
25 -0.15
26 -0.14
27 1.02
28 0.3
29 1.02
3 -0.34
4 -0.34
40 0.15
43 0.37
44 0.15
45 0.4
46 0.15
5 -0.34
6 -0.34
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 cation
1 12 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 11 18 22 24 25 26 rings
8 10 11 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039664BC00000001

> <PUBCHEM_MMFF94_ENERGY>
61.3589

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17608084265399611203
11115154 58 17547833605727795775
11578080 2 17626988405329406172
12422481 6 17749385910531003626
12633257 1 18188474879105412440
12788726 201 17904216058763905755
14468879 13 17418092161071869680
14713325 29 16845003636784950893
14863182 85 18044965418809344347
17980427 23 17749400286456540281
17980427 26 18057876940319180550
21756936 100 18201707470958374648
23419403 2 16340373949049092319
2838139 119 17346312674572261088
298252 57 16917060057938194869
376196 1 17417813894182937473
394222 165 17701824272125025483
46194498 28 10158537944394891369
465052 167 15936992776640156849
469060 322 17095789027487187747
59755656 520 18412257325022322802
81228 2 17679006343431645546
9999458 23 18055642719822461695

> <PUBCHEM_SHAPE_MULTIPOLES>
520.61
8.56
3.67
3.06
4.62
4.73
1.75
-7.17
-10
-1.49
0.99
-0.95
-1.94
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.845

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$