72191951
  -OEChem-05112415403D

 35 37  0     1  0  0  0  0  0999 V2000
   -4.4558   -1.6238    0.3589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -1.5069   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.1508   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    2.3105   -0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    0.9209    0.8769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5741   -0.2906    0.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3094    1.9509   -0.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8966    0.2629    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.0852    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.9001   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    1.3549   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    3.2328   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -2.2869   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.8267    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    1.6819   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -3.4871    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.4914    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    0.7642   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    1.4136    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.8157    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.5258   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -0.1386    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.9214    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    3.1734   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    3.0412    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    3.9601   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    3.7067    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -2.0092   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -2.5542   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.7983    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    2.6646   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -3.8096    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -3.2725    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -4.3259   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    1.0483   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72191951

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
4
5
2
9
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.57
11 0.1
13 0.3
14 -0.15
15 -0.15
17 0.18
18 -0.15
2 -0.57
24 0.4
3 -0.66
30 0.15
31 0.15
35 0.15
4 -0.87
6 0.44
7 0.37
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
5 3 5 6 8 10 rings
6 4 5 6 7 9 11 rings
6 9 11 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
044D8FCF00000001

> <PUBCHEM_MMFF94_ENERGY>
48.6812

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18193838377796741585
12423570 1 18195514012279974056
12553582 1 18194118504137767201
13140716 1 18409724058590331169
14178342 30 18269550555206588001
14251717 144 18340483490931432847
15219456 202 18411976962273505425
15536298 74 18338516447201760409
16945 1 18265610987774881977
17990270 104 18408600370422593761
193761 8 17978790443570680722
19591789 44 18266182927337174078
20201158 50 18339357440431599031
20588541 1 18194117408847370520
20645477 70 18263635320726338087
20739085 24 18117302409075947929
20905425 154 17835798604101812814
21501502 16 18335988635757503513
21524375 3 17974004243474697896
221490 88 18336270127718586355
22182313 1 18337659884625393796
22721475 48 18340207362798498609
22802520 49 17980475663856402033
23184049 29 17544189385530967050
2334 1 18264766739065009617
23402539 116 18261950726741093822
23419403 2 15539442477548956696
23559900 14 18337099073391229314
2748010 2 18335412512833384797
2871803 45 18411129239135966623
3060560 45 18342166748332944446
7364860 26 18339644545968464664
7832392 63 18196371420896631257
81228 2 17834116342679157168
8809292 202 18261959552803798867
9709674 26 18335137656865137323

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
5.85
3.43
0.85
4.37
0.6
0.03
0.94
0.22
-1.7
-0.64
-0.15
0.08
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.939

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$