66298063
  -OEChem-04262408333D

 36 38  0     0  0  0  0  0  0999 V2000
    4.7409    1.0226    0.7738 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -0.2469   -0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.7439    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    0.4712   -1.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    2.8867    1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -1.1770   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -0.1194   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -2.4969   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.6013   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -0.1143    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    0.7051   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.1538   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.8983    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -3.5783   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.2463   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.8104    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.7783    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -0.8648    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    1.1511   -2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -1.4819    2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.5251    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.3604   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -0.8698   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -2.3382    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -2.8487   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -4.5066   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -3.2763   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -3.7865   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.8092   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.7663    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -0.9139    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.6347   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -1.9939    2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -2.0718    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.7591    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    3.5320    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66298063

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
23
12
6
25
7
17
13
21
24
5
19
11
20
18
2
15
16
4
14
1
9
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
11 0.62
12 0.31
13 0.11
15 -0.15
16 0.41
17 -0.15
18 -0.15
19 0.16
2 -0.62
20 -0.15
21 -0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.62
5 -0.9
6 0.14
7 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 14 hydrophobe
1 4 acceptor
1 5 donor
3 2 3 11 cation
3 3 5 16 cation
6 10 12 17 18 20 21 rings
6 2 3 7 11 13 16 rings
6 4 9 10 12 15 19 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>
9

> <PUBCHEM_CONFORMER_ID>
03F3A0CF00000003

> <PUBCHEM_MMFF94_ENERGY>
69.9891

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336541715612133196
11370993 144 18411708664514973905
11582403 64 16677453431804953309
11640471 11 16343152449033718641
11796584 16 17822564994135457978
12202030 40 18261404337827826271
12236239 1 16415201216955999005
12363563 72 18056196878331535470
12549972 3 18338509747036954969
12553582 1 17917158174185550038
12596602 18 16845292807979312258
12788726 201 17405141825430883834
13134695 92 18201714020952448548
13140716 1 17842544421866281848
13533116 47 18342470269999336371
13544592 145 18187927218834131511
13583140 156 17488749016256503371
14022347 108 16805615819011106185
14251757 17 18115026299351780482
14386348 63 18333734645161928539
15422964 175 18409736174719225752
16752209 62 16733252530744469873
18915476 22 18341325690883863216
19049666 15 18335132055779565657
19862831 5 14562807793684130841
20603629 256 18131353007663221754
20645477 70 18271235041527895590
20693207 138 18188215286491060126
21033650 10 16661216815175223436
22943178 12 18261106378845787469
23526113 38 18337940199997656416
23557571 272 17894907451341261837
23559900 14 18040716922764179270
31174 14 18343309192558968168
458136 41 18197506331776567244
474 4 16986580112600123152
602551 16 17458336485529399760
6049 1 18333734619487297765
633830 44 17201088238452114384
7615 1 16343980325465349773
77492 1 16487256616334256037
81228 2 17603588551875897805
9709674 26 18186518799888760646

> <PUBCHEM_SHAPE_MULTIPOLES>
418.19
9.04
2.79
1.83
1.3
1.58
-0.03
3.48
-0.61
3.6
-0.16
-1.28
-0.2
3.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.294

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$