19631406
  -OEChem-05072400423D

 34 36  0     0  0  0  0  0  0999 V2000
    4.5251   -2.6939    2.1888 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    2.7244    0.7015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -3.3390   -0.1554 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -0.5605   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    4.0875    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.9189    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    3.2432    0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    1.7273   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -0.1839    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    0.5753   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    2.2384    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    3.1266    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.4934   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    0.2229   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.2454    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -0.1880   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -2.3114    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.2540   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -0.4923    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.2920   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.3156   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -1.7223    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -1.5221   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -2.2372   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    2.3267   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    4.1889    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.2527    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.6147   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -3.1370    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -1.2609   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.0902    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.2531   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.9231   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -3.1945   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19631406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.5
12 0.62
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.19
22 0.11
23 -0.15
24 -0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.24
7 -0.49
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 19 20 22 23 24 rings
6 6 7 8 10 11 12 rings
6 9 15 16 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
012B8D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
91.7004

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18340209583793151713
11578080 2 17059765732907048849
12363563 72 18411987965842756238
12422481 6 17844835641058595411
12553582 1 18337967722074444114
12788726 201 18048047276729619416
12990986 174 18338796715450702098
13140716 1 18341894043890643616
13533116 47 17983305017346375715
13911987 19 17255131562945812509
14790565 3 17691980258274859537
14848160 33 18339640156448409583
14848178 96 8358274630427371023
14863182 85 17616539892112216757
14866123 147 18267586810892383371
15003188 105 18190174779547510410
15042514 8 18267873770052006145
15342816 4 18408889533939254262
15420108 30 17408813120980285793
17492 89 18341897441156890831
18186145 218 11241971469129339382
19591789 44 17186731515284100285
20600515 1 18269826519993965376
20645477 70 18124033700474856223
20775530 9 18334301984529851966
21033648 29 17131260273411095346
21452121 199 18410292527908841892
21478907 32 18411703210117361481
21703447 108 18270111456445057449
23184049 29 18410577292429574668
23366157 5 18261398909280120052
23557571 272 17986952947354515726
23559900 14 18338507642471161945
25222932 49 17551518068975617615
312425 83 16443059495782420958
3421961 26 18197217155643627625
4017518 198 16605450465777952594
463206 1 18260824925286885299
5104073 3 18343862203815752992
5309563 4 18052546757251153231
58807428 26 17404310598566695736
613672 6 18342446032855540670
633830 44 11891321058793094651
6433294 58 17761493990459473427
6669772 16 17551529055871485716
7970288 3 18413112766333754918
9709674 26 18411701032094305653

> <PUBCHEM_SHAPE_MULTIPOLES>
474.73
9.77
4.51
1.37
2.7
2.04
0.06
-9.7
0.34
-3.22
1.01
1.7
-0.87
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.607

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$