67978035
  -OEChem-04262403133D

 31 32  0     0  0  0  0  0  0999 V2000
    1.0868    3.3633   -0.4595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    0.3541   -0.5819 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    1.5744    1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -2.8851    0.6447 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9571   -1.9985    0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.0494   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -1.9038    0.2639 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0937    0.7114    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -0.2020   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    0.7966    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.5217    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -0.5009   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    0.5506    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.1038   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -0.6469    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.8192   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    0.4012    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.2533   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.4609   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.6939   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -0.6603   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.6355   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368   -1.3729    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.2681    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -1.6957   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    0.9941    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850   -1.9578   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.5471   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3000    0.0410   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -1.6788   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1826   -0.4736    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  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 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
67978035

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.54
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.13
16 0.18
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 0.14
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.55
7 0.91
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
6 8 11 15 16 19 20 rings
6 9 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040D433300000001

> <PUBCHEM_MMFF94_ENERGY>
66.8516

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17988639714345642815
10693767 8 18342750598504583534
11578080 2 18057581227795760120
11796584 16 17846503677053590983
12107183 9 17980768130108273305
12236239 1 18201725050064363801
12553582 1 18338506465729263686
12730499 353 18115034133060508600
12788726 201 17917724473849218481
13167823 11 18342739637209771703
13533116 47 18411699920051106435
13540713 5 17972329417594933948
13955234 65 18267020737849378809
14576447 43 18411983572412764268
15183329 4 18410006608015442005
15188451 53 15194988510577448461
15250474 111 18200581622892508527
15537594 2 18343302599853143759
17349148 13 17489587874872206517
17492 89 18048594820683218826
17818456 19 17915752972318221041
17844677 252 18335144181052530141
17857418 61 18273492386402705431
1813 80 18339371763925868733
18186145 218 17458059391572259689
18681886 176 17560803290158389796
200 152 18413390938305560401
20281475 54 18343012337642097735
20612939 158 18335424629015436733
20645477 70 18187080658978426618
21033648 29 17386270100189367309
21250096 35 18202562886572601529
21267235 1 18342184357666975454
21285901 2 17385719180022240454
21315763 178 18201993356787402551
21478907 32 18264204708297945116
21641784 216 17749406827586803364
221357 26 18187078451803203477
22224240 67 18341603881017850848
2255824 54 18338236101859438476
23557571 272 15554183492535634785
23559900 14 18336824320370899841
3004659 81 18272092694656371711
314194 84 18410577288087193339
3411729 13 16270784818692232392
345986 75 18271517594282681537
351380 3 18272932713071747511
4073 2 18115311223387514555
46194498 28 17458063806471567068
465052 167 18343025501405916159
5104073 3 17488744618463667611
5281201 14 17748824111755476645
559249 180 18271805662735830307
573450 72 17775567533552456555
602551 16 15985093163001196814
6025842 7 18334860571213231964
7164475 11 18337673005845733836
7970288 3 18264765459213059970
960060 61 18260274057296980644
9971528 1 18411132567345217768
9981440 41 17331391485850519513

> <PUBCHEM_SHAPE_MULTIPOLES>
399.2
13.04
2.53
0.91
12.43
0.48
-0.01
-5.77
1.07
-3.66
0.03
0.5
0.06
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.677

> <PUBCHEM_SHAPE_VOLUME>
221.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$