NMPC 730-Caryophyllene epoxide (14350)
  -OEChem-12012308533D

 40 42  0     1  0  0  0  0  0999 V2000
   -3.0680   -1.2563   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.5194   -0.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5508   -0.2671   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.8526    0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2341    1.2395   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -1.1118    0.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5963   -1.7834    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.3954   -1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8302   -2.2378    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    1.8015    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.0721   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.6859   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.7416    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.8275   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.5003    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.7058    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -0.5170   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    0.7170    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.7211   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    1.8554    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.6392    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.6126    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.7348   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.6738   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -3.0427    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.4040   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.3376   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.2977   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.7773   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.3181   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.4627    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.8315    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3135    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.8732   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.4519   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -1.2635    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.1488    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.3195    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.7346    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    3.4432    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  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  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
13
16
9
4
8
24
25
19
2
26
18
17
12
7
21
27
23
5
14
11
22
1
10
6
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000380E00000003

> <PUBCHEM_MMFF94_ENERGY>
44.936

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18339095825357317374
104564 63 18339375049691965809
108231 29 18341602763334440264
10863032 1 16587747542253315171
11206711 2 18335145258651231358
12423570 1 16820510039649312939
12524768 44 17760074512483914027
13027679 85 18268716193432530073
13140716 1 18410853252531173137
13299463 15 18335129873972972805
14614273 12 18116427042462677453
14761567 1 18193258716114950837
14817 1 12011705766906394677
15279308 128 18410856555445062087
15775835 57 17823137834997303948
16752209 62 18261950752500309066
16945 1 18041278858720222350
17844478 74 17895771706245896291
20510252 161 18411976945135724000
20588541 1 18050003595219078140
22721475 48 18337109089371151005
22802520 49 18261112984484331126
2334 1 18338514256578359976
23419403 2 17765385011807169664
23493267 7 17385447600423475426
23559900 14 18340474570864523554
2748010 2 18264764527003598605
2897 32 17760356704461648405
31174 14 17833002911210042027
353137 74 18264203621454623128
63268167 104 18196936792926238251
7364860 26 17551520267586681625
81228 2 18270688562689729704

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.51
2.49
1.33
2.28
0.73
0.04
-1.23
-0.85
-0.93
0.5
-0.08
0.17
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.567

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
