70432928
  -OEChem-04232414263D

 24 24  0     1  0  0  0  0  0999 V2000
    0.1871    2.7622    0.4134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.1943    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -1.2197    1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    0.3784   -0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1069    0.1385   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.1202   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.1604    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -1.1460   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -0.3865    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.8979    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -1.4084   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.4351    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -0.6675    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.4156   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.9438   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    0.6699   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    0.4442   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.9581   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    1.6926    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -2.4127   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -0.4588   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.0516    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.7135    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -0.7211    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70432928

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.66
13 0.14
18 0.15
19 0.15
2 -0.65
20 0.15
24 0.5
3 -0.57
4 0.2
5 -0.14
7 0.18
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0432B8A000000001

> <PUBCHEM_MMFF94_ENERGY>
31.6538

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335422361198390240
10219947 1 18272091608251204666
10465860 250 18187074036513155816
108231 29 18335425694346239114
11471102 22 18341902891375210018
12032990 46 18411986832356414390
12138202 97 17313647270758438631
12423570 1 16908326401029505935
124424 183 18187352208475620074
12932764 1 16370719327234606532
15219456 202 18186797019296020245
15375462 478 17775291551569957217
15775835 57 17060338539124215227
16945 1 18343575231729211262
17841504 4 18338523070025253521
17844478 74 18187366523353607100
18534176 82 17604138247006005351
193761 8 17620747719190592790
200 152 18131058364564558711
20201158 50 18334016077220887667
20871998 22 18128830659190297806
21061003 4 18411142441274194488
21501502 16 18192998350923767663
23493267 7 17823407224068055120
23526113 38 18045196281421869391
23559900 14 17895182257156629114
2748010 2 18270104739496079316
3286 77 18337111297369443443
568465 68 18335434498749757570
63268167 104 18058435659708767596
6992083 37 17561361802914560013
77492 1 17203323450885051669
81228 2 18123747548242473488
8809292 202 18113625602857470986

> <PUBCHEM_SHAPE_MULTIPOLES>
257.67
5.16
1.87
1.09
0.93
1.49
-0.25
-1.72
0.66
0.44
0.24
-0.96
-0.19
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.84

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$