69636333
  -OEChem-04252411293D

 33 36  0     0  0  0  0  0  0999 V2000
    0.6037    1.0171   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.9089    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    1.8491   -1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.1699    1.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.9304    0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.4358   -1.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.0970    0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -0.8752   -0.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.4991   -1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -0.0489    1.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -1.7020   -2.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.1753    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.2425   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.7088   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    0.4165    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    2.0061   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.4488    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.0290   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -0.1741    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -1.5007    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -0.9613   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -2.7458    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.8118   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    2.0331    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -3.6178    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -2.8465    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -2.7326    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.3392   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180   -0.0125   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176   -0.4874    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    0.4736    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -1.8036   -3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -2.1207   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69636333

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.3
10 -0.9
11 -0.9
12 0.11
13 0.11
14 0.23
15 0.23
16 0.04
17 0.04
18 0.41
19 0.41
2 0.3
20 0.48
21 0.72
22 0.14
23 0.15
24 0.15
28 0.4
29 0.4
3 -0.57
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.57
5 -0.57
6 -0.57
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 11 donor
1 9 cation
1 9 donor
3 1 3 16 cation
3 1 5 12 cation
3 2 4 17 cation
3 5 7 20 cation
4 6 8 11 21 cation
5 1 3 12 14 16 rings
5 2 4 13 15 17 rings
6 5 7 12 14 18 20 rings
6 6 8 13 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
72

> <PUBCHEM_CONFORMER_ID>
042690ED00000002

> <PUBCHEM_MMFF94_ENERGY>
47.8859

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.792

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201996651449376743
114674 6 15964246727809263815
11578080 2 18126253463780334521
12236239 1 18342468040204297616
12553582 1 18335414651974758190
12788726 201 18201449025633358433
12824470 246 18199169858472698575
12969540 114 17677626418179778196
13140716 1 16987999539467304929
13911987 19 17387438889739705316
14787075 74 17986098828963252776
14848160 33 17749943354674364170
15375462 189 18412824685532688664
15537594 2 18412268336875786582
15653759 3 15769774645793159368
16752209 62 17846214419822934289
16988056 13 11758101885220889895
17804303 29 16917352554091007601
1813 80 18264783064625864958
18186145 218 16081359718423913725
19433438 38 16588021320680234490
200 152 18333455339122863321
20600515 1 16845296063812611785
20645477 70 17530965757305679674
212916 134 16701747034536720699
22112679 90 18202290207578481081
2255824 54 18335145349136026020
232386 152 17775560979026265373
23366157 5 17699835521905199233
23402539 116 16630529505889893321
235170 7 16443063885138756934
23526113 38 16660363654007428224
23557571 272 16128108758035113720
23598288 3 18271245993857965545
238 59 17459167707630031654
3323516 105 17240481412054620611
351380 3 18342460343617673894
46194498 28 16443356415297744047
474 4 18123189267208880656
5281201 14 16298106462539378678
5902787 121 17346029086608251417
602551 16 17060336335964449350
77492 1 18342464741674676032
9981440 41 17049920907592621312

> <PUBCHEM_SHAPE_MULTIPOLES>
397.96
8.95
2
1.83
0.45
0.84
-0.74
2.4
-1.36
-2.9
0.29
2.56
0.18
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.619

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$