69960673
  -OEChem-05032421443D

 34 35  0     1  0  0  0  0  0999 V2000
    5.1132    1.8609   -0.0220 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -2.7007   -0.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -2.3451    1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.5254    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    1.9101   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    0.3945   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    2.7558    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    1.7786    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.5782   -0.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3763   -0.4201   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.9444    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.2715   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.4271    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -0.1299   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -0.2855    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.1368    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.0141    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.5400    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    2.3251    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    1.8858   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    0.1578   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.3789    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    3.5137   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    3.2811    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    1.8195    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    2.0247   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -0.5434   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -0.2651   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.5376    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.0196   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -0.2908    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -3.5791   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.6129   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -0.2229    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69960673

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
37
24
36
31
32
21
15
29
2
7
33
16
22
4
20
25
10
8
30
19
34
5
12
18
35
28
6
3
9
11
17
14
26
13
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.37
2 -0.65
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.5
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
5 4 5 6 7 8 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042B83E100000001

> <PUBCHEM_MMFF94_ENERGY>
38.1844

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18195808466590545093
11265709 11 17980758556626696391
11405975 8 18409444779016732610
12138202 97 18131628963295623327
12173636 292 18410007754122714262
12236239 1 17822006514847073187
122479 349 18341613694105375188
12500047 106 18342734092301607902
13538477 17 17968103040040284783
13675066 3 17312822641596109804
13965767 371 17391923547802398277
14123255 52 18335700477489777512
14178342 30 17967536804737835586
14289901 80 18338792446632985778
14739800 52 18267564941062032648
15209294 21 18040994051450413112
15775835 57 18263643970210340553
15906896 17 18334582347685403067
16945 1 18341886390411487031
1741750 31 18339928121204795008
17834072 32 18339360751646351017
18186145 218 17844256116156264133
19026448 5 18335131030010226330
19862831 5 13470398963910980584
20510252 161 18342742866983201361
20645477 56 18411424990224870180
20645477 70 16630254606549902486
21339142 149 18040997401187112418
21524375 3 18265052427652278123
22224240 67 18339373976920982625
23227448 37 18411981403254372060
23402539 116 18340758295813156375
23493267 7 18273211989436419026
23526113 38 17489309642094956046
23557571 272 18199758092845629180
23559900 14 18130791093340309302
25 1 17417247602850006457
276578 36 18191028898049459467
305870 269 18047468924806845699
5104073 3 18188201100889172016
633830 44 17913489043527324197
7364860 26 17477201631566951087
7615 1 17604721100212409918
77492 1 17748547038988342527
7808743 9 18411698790206299480
81228 2 18339357582524436891

> <PUBCHEM_SHAPE_MULTIPOLES>
344.06
8.36
2.58
1.1
7.35
0.07
-0.03
5.27
0.52
-2.68
0.01
0.4
-0.34
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.003

> <PUBCHEM_SHAPE_VOLUME>
202.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$