63353488
  -OEChem-04232416163D

 32 34  0     0  0  0  0  0  0999 V2000
    0.5522   -0.9193    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.4100   -0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    2.9907   -0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -1.7105    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.9292   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.9053   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.5991    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    0.6848    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6588   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    0.1186    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -0.1864    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.4326   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.7656    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    4.0843   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -1.7270   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.4714    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.7749   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -1.9167    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093   -2.2446    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.3093   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.9261   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -3.8762    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.9132    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    3.1241   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -2.1921   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.7422    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    4.2034    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    3.9496   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    5.0149   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -2.6965   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    1.2117    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -1.0039   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63353488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
8
11
2
10
3
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.62
10 0.62
12 -0.15
13 -0.15
14 0.37
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
4 -0.07
5 -0.2
6 -0.2
7 0.28
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
3 1 2 10 cation
3 2 3 9 cation
6 1 2 7 8 9 10 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03C6B29000000001

> <PUBCHEM_MMFF94_ENERGY>
56.3687

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18126002908568346407
10967382 1 18338233872507245464
116883 192 18124034529361307350
12553582 1 18265045843188442778
12788726 201 17973731268591382314
12841375 25 18338516344280541022
13009979 54 17988375779582664329
13583140 156 14044302187569789943
138480 1 18410293618577366492
14178000 15 18411980247707559784
14178342 30 18126264566423125890
14250199 8 18337106873458176539
14790565 3 17330843422417405484
15042514 8 17761492491573227490
15442244 35 18341051830905215481
15536298 74 18343299284011615082
16945 1 18265054810942415640
17041 50 18262790775046504941
17492 89 18339922727211934303
17804303 29 18131070377192530939
1813 80 18270133296443298430
18186145 218 17676480662280500891
19422 9 18343021120892643355
19591789 44 16611110734056220017
20339313 130 18410576154278883802
20559304 39 18340484564177352312
20645477 70 18335973281375982015
20671657 1 18339086002603548749
20671657 53 18411983520461810455
20871998 22 18339637833324555530
21267235 1 18341058432096382667
21296965 67 18338234839101727402
21501502 16 18270682081968909167
21524375 3 17539398139291029048
21634736 98 18340486763232529151
221490 88 18335709402563850051
2255824 54 18338237201339079892
23366157 5 18115023125186020200
23463225 33 18342457028187790463
23557571 272 18055920888355070254
23559900 14 18340760533375196211
23566358 27 18265903638483356783
23598291 2 18342465819969683313
2748010 2 18193818389251152028
3060560 45 18120091942873846972
3071541 12 18337675342217771856
3091708 16 9501706254643676976
312423 11 18342186604573298091
314173 41 18410299077227890950
335352 9 18267867181946467437
352729 6 17472137748891831280
394222 165 17537985253864384368
4175511 71 18338242565605610985
4409770 3 17614276667653576788
458136 41 17975993260024908961
474 4 18047187741782948833
5104073 3 18341895203921957523
53777708 50 18270685397747043235
54173680 148 17905324027166248904
6992083 37 18127143973930260769
7097593 13 18342738537576649203
7364860 26 18339642351424364008
74978 22 18410576210329905179
81228 2 17974294214249608856
84936 182 17984141736340424297
9709674 26 18263925600048934699
9981440 41 17761767773091430193

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
7.24
3.72
0.71
4.52
3.73
0
-4.92
0.11
-3.57
0.78
0
-0.07
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.669

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$