166374
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
    4.4521   -0.9508    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -1.1046   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.1600   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    1.1867   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.3625   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.8021   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    1.8852   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.9952    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.1302   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.1373   -0.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9687    1.4821    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.6802    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -2.2851   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.4712   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -0.9724   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -0.2149   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.2086    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -1.6520   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.7448    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    2.2820   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.8796    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    1.4773   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    2.5487   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    2.9722    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    0.3003   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    2.1570    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.3501    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -0.8898    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -2.2958    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -2.3174    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -2.8592   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -1.9332   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -2.9895   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166374

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.2
14 0.36
2 0.14
3 -0.28
4 -0.28
6 0.14
7 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 12 13 hydrophobe
6 2 3 4 5 7 8 rings
6 3 4 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000289E600000003

>  <PUBCHEM_MMFF94_ENERGY>
18.202

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334857212480085096
10967382 1 18267867176981521902
11132069 177 18339918230190543832
11680986 33 18265050413049197153
124424 183 18407757023692601486
12932764 1 18057054720443717276
13024252 1 17458065958661586099
13140716 1 18339367456105540041
13380535 76 18338799992257528407
14115302 16 18113631061966333604
14577589 140 18413110545628992222
14965852 173 18340767130318310174
15279308 51 18269552895810672781
15775835 57 18189899716766561929
16945 1 18411415103241757773
17804303 29 18342179955615725268
17990270 104 18192427700093958704
18511873 20 18409731746370384736
20201158 50 18341895164670924710
20588541 1 18268151967889366836
20645476 183 17677638434701719574
20871998 184 18342462525503089551
21501502 16 18340490087574035596
21524375 3 18264489490742176725
22721475 48 18411426123906358236
22802520 49 18337115673460985969
232386 152 18408890637592693124
2334 1 18194404626190133196
23388829 49 17549254182886103117
23402539 116 18201427061407677901
23419403 2 16611028721771987817
23463225 33 18408604730204490492
23552423 10 18118685662700356821
23559900 14 18341609258300742818
2748010 2 18266458900244734661
6333449 129 18342172233042844629
69090 78 18271801311548740279
7364860 26 18197777906806473616
74978 22 18338515347499806348
81228 2 18195824972312939280
8809292 202 18333454252543369842

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
5.42
2.33
0.87
4.83
0.21
0.13
-1.19
0.26
-0.83
-0.09
-0.38
-0.38
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.743

>  <PUBCHEM_SHAPE_VOLUME>
159.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
